[ CAS No. 615-22-5 ] {[proInfo.proName]}

Name: 615-22-5|2-(Methylthio)benzo[d]thiazole|96%
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Quality Control of [ 615-22-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 615-22-5 ]

Product Details of [ 615-22-5 ]

CAS No. :	615-22-5	MDL No. :	MFCD00005784
Formula :	C₈H₇NS₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTBVIMLZIRIFFR-UHFFFAOYSA-N
M.W :	181.28	Pubchem ID :	11989
Synonyms :		Chemical Name :	2-(Methylthio)benzo[d]thiazole

Calculated chemistry of [ 615-22-5 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.34
TPSA :	66.43 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0589 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.011 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0619 mg/ml ; 0.000341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Safety of [ 615-22-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 615-22-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 615-22-5 ]

[ 615-22-5 ] Synthesis Path-Downstream 1~38

1
[ 7208-05-1 ]
[ 615-22-5 ]
[ 80-48-8 ]
(3,4-dimethyl-oxazol-2-yl)-(3-methyl-benzothiazol-2-yl)-methinium ; iodide [ No CAS ]

Reference： [1]Journal of the Chemical Society,1949,p. 1503,1505

2
[ 1198-37-4 ]
[ 615-22-5 ]
[ 80-48-8 ]
4-methyl-2-(3-methyl-3H-benzothiazol-2-ylidenemethyl)-quinoline [ No CAS ]

Reference： [1]Patent: US2153931,1937,

3
[ 700-46-9 ]
[ 615-22-5 ]
[ 80-40-0 ]
[ 112351-36-7 ]

Reference： [1]Patent: GB425609,1933,

4
[ 13673-62-6 ]
[ 615-22-5 ]
[ 95-13-6 ]
3-methyl-2-[1-(3-methyl-3H-benzothiazol-2-ylidene)-inden-3-yl]-benzoxazolium; iodide [ No CAS ]

Reference： [1]Patent: US2265909,1940,

5
[ 615-22-5 ]
[ 3599-89-1 ]
[ 80-48-8 ]
2-ethyl-1,3-bis-(3-methyl-benzothiazol-2-yl)-1,3-diaza trimethinium ; iodide [ No CAS ]

Reference： [1]Patent: GB461668,1935,
[2]Patent: US2307049,1936,

6
[ 615-22-5 ]
[ 703-63-9 ]
[ 80-48-8 ]
(1,2-dimethyl-benzothiazol-2-yl)-(1-methyl-quinazolin-4-yl)-methinium ; iodide [ No CAS ]

Reference： [1]Patent: GB425609,1933,A

7
[ 615-22-5 ]
[ 80-48-8 ]
[ 2682-45-3 ]
(3-methyl-benzothiazol-2-yl)-(1-methyl-naphtho[1,2-d]thiazol-2-yl)-methinium ; bromide [ No CAS ]

Reference： [1]Journal of the Chemical Society,1949,p. 1503,1505

8
[ 700-46-9 ]
[ 615-22-5 ]
[ 80-48-8 ]
[ 118925-32-9 ]

Reference： [1]Journal of the Chemical Society,1960,p. 5062 - 5072

9
[ 149-30-4 ]
[ 74-88-4 ]
[ 615-22-5 ]

Yield	Reaction Conditions	Operation in experiment
99%	Stage #1: 2-Mercaptobenzothiazole With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran; mineral oil at 0 - 20℃; Inert atmosphere;
99%	Stage #1: 2-Mercaptobenzothiazole With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran; mineral oil at 20℃; for 8h;
99%	Stage #1: 2-Mercaptobenzothiazole With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran; mineral oil at 0 - 20℃; for 8h;

98%	With potassium hydroxide; hydrazine hydrate for 1h; Ambient temperature;
98%	With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 1h;
95%	With N-ethyl-N,N-diisopropylamine In acetone at 20℃; for 0.0166667h; Sonication;
90%	With potassium carbonate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate at 20℃; for 6h;
90%	With potassium carbonate In N,N-dimethyl-formamide at 0℃;
89%	With triethylamine In acetone at 20℃; Sonication;	General procedure for synthesis of benzothiazolyl sulfide General procedure: 2-Mercaptobenzothiazol (0.01 mol) was first added into a 50 mL flask in the ultrasound water bath tank, following with acetone(35 mL), triethylamine (0.01 mol) after 2-mercaptobenzothiazol completely was solved, and then alkyl bromide (0.01 mol)commercially obtained or self-made under the magnetic stirring. Started 40 kHz ultrasound equipment to work. Kept the reaction at RT under the ultrasound vibration for reaction time ranged from10 min to 150 min.
85%	With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 3h;
84%	With triethylamine In methanol Sonication;	1 S-Methyl-2-mercaptobenzthiazole 2a General procedure: 2-Mercaptobenzthiazole (30mmol, 5.02g) was dissolved in methanol, and then alkyl (or aryl) halide (30mmol) was added. Next, triethylamine (30mmol) was added and the resulting solution was treated in a probe ultrasonicator at 25% amplitude for 3-4h. The reaction progress was monitored by TLC and after completion of the reaction; the reaction mixture was poured into ice cold water to give a solid mass. The crude products 2a-b were filtered and recrystallized from ethanol. The melting points and NMR data of the products were in accordance with the literature. Yellowish solid, mp = 48-50 °C, yield = 84%, 1H NMR (CDCl3, 400 MHz): δ 7.88-7.86 (d, 1H, Ar), 7.77-7.74 (d, 1H, Ar), 7.43-7.39 (t, 1H, Ar), 7.31-7.25 (t, 1H, Ar), 2.79 (s, 3H, SCH3).
80%	With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 1h;
62%	Stage #1: 2-Mercaptobenzothiazole With potassium hydroxide In dimethyl sulfoxide at 20℃; for 1h; Stage #2: methyl iodide In dimethyl sulfoxide at 20℃; for 4h;	8 4.1.4 General procedure for synthesis of compounds 1c, 1d, 2c and 3c (methylthio and methylseleno) General procedure: 1 mmol of the corresponding selenol or thiol derivative was added to a suspension of 3.6mmol of KOH in DMSO (5mL) and stirred at r.t. for 1h. Then, 2mmol of methyl iodide was added and stirred for 4h more at r.t. The reaction medium was then poured into water and the product was isolated by filtration or extraction with dichloromethane.
	With sodium hydride
	With sodium hydride 1.) DMF, a) 0 deg C, 20 min, b) RT, 30 min, 2.) DMF, RT, 1 h; Multistep reaction;
	With sodium hydride
	Stage #1: 2-Mercaptobenzothiazole With sodium hydride In N,N-dimethyl-formamide for 0.5h; Inert atmosphere; Schlenk technique; Stage #2: methyl iodide In N,N-dimethyl-formamide at 60℃; for 14h; Schlenk technique;
	With potassium carbonate In N,N-dimethyl-formamide for 1h; Reflux;

Reference： [1]Pospisil, Jiri; Sato, Hitoshi [Journal of Organic Chemistry, 2011, vol. 76, # 7, p. 2269 - 2272]
[2]Pospiil, Jii; Robiette, Raphael; Sato, Hitoshi; Debrus, Kevin [Organic and Biomolecular Chemistry, 2012, vol. 10, # 6, p. 1225 - 1234]
[3]Gahtory, Digvijay; Murtola, Merita; Smulders, Maarten M. J.; Wennekes, Tom; Zuilhof, Han; Strömberg, Roger; Albada, Bauke [Organic and Biomolecular Chemistry, 2017, vol. 15, # 32, p. 6710 - 6714]
[4]Deryagina; Korchevin; Papernaya [Russian Journal of General Chemistry, 1997, vol. 67, # 5, p. 812 - 815]
[5]Wang, Siwen; Yang, Dazhou; Singh, Mandeep; Joo, Hyun; Rangel, Vanessa M.; Tran, Aaron; Phan, Erich; Xue, Liang [European Journal of Medicinal Chemistry, 2019, vol. 175, p. 20 - 33]
[6]Location in patent: experimental part Deligeorgiev, Todor; Kaloyanova, Stefka; Lesev, Nedyalko; Vaquero, Juan J. [Ultrasonics Sonochemistry, 2010, vol. 17, # 5, p. 783 - 788]
[7]Hu, Yi; Chen, Zhen-Chu; Le, Zhang-Gao; Zheng, Qin-Guo [Synthetic Communications, 2004, vol. 34, # 11, p. 2039 - 2046]
[8]Bethge, Lucas; Jarikote, Dilip Venkatrao; Seitz, Oliver [Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 1, p. 114 - 125]
[9]Shi, Wenjun; Yu, Chunmian; Zhou, Xinrui; Zhu, Shihao [Tetrahedron, 2021, vol. 90]
[10]Backus, Keriann M.; Boatner, Lisa M.; Cao, Jian; Farhi, Jonathan; Houk, Kendall N.; Li, Linwei; Raj, Monika; Spangle, Jennifer; Tang, Kuei-Chien [Angewandte Chemie - International Edition, 2022, vol. 61, # 5][Angew. Chem., 2022, vol. 134, # 5]
[11]Singh, Avtar; Chopra, Harish Kumar [Tetrahedron Asymmetry, 2017, vol. 28, # 3, p. 414 - 418]
[12]Chourasiya, Sumit S.; Kathuria, Deepika; Singh, Shaminder; Sonawane, Vijay C.; Chakraborti, Asit K.; Bharatam, Prasad V. [RSC Advances, 2015, vol. 5, # 97, p. 80027 - 80038]
[13]Alcolea, Verónica; Plano, Daniel; Encío, Ignacio; Palop, Juan Antonio; Sharma, Arun K.; Sanmartín, Carmen [European Journal of Medicinal Chemistry, 2016, vol. 123, p. 407 - 418]
[14]Gayral; Bourdais; Lorre; et al. [European Journal of Medicinal Chemistry, 1978, vol. 13, # 2, p. 171 - 175]
[15]Orjales; Bordell; Rubio [Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 707 - 718]
[16]Berry, Craig R.; Zificsak, Craig A.; Gibbs, Alan C.; Hlasta, Dennis J. [Organic Letters, 2007, vol. 9, # 21, p. 4099 - 4102]
[17]Rong, Jian; Deng, Ling; Tan, Ping; Ni, Chuanfa; Gu, Yucheng; Hu, Jinbo [Angewandte Chemie - International Edition, 2016, vol. 55, # 8, p. 2743 - 2747][Angew. Chem., 2016, vol. 128, # 8, p. 2793 - 2797,5]
[18]Patel, Neha; Arfeen, Minhajul; Sood, Radhika; Khullar, Sadhika; Chakraborti, Asit K.; Mandal, Sanjay K.; Bharatam, Prasad V. [Chemistry - A European Journal, 2018, vol. 24, # 24, p. 6418 - 6425]

10
[ 16584-00-2 ]
[ 615-22-5 ]
(benzothiazole-2-yl)(benzotriazole-2-yl)methane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 24h;

Reference： [1]Katritzky, Alan R.; Ghiviriga, Ion; Cundy, Darren J. [Heterocycles, 1994, vol. 38, # 5, p. 1041 - 1052]

11
[ 13351-73-0 ]
[ 615-22-5 ]
[ 156272-74-1 ]

Reference： [1]Heterocycles,1994,vol. 38,p. 1041 - 1052

12
[ 95-31-8 ]
[ 96-36-6 ]
[ 615-22-5 ]
[ 68036-32-8 ]
[ 149-30-4 ]

Reference： [1]Chemistry Letters,1980,p. 695 - 698

13
[ 95-31-8 ]
[ 121-45-9 ]
[ 615-22-5 ]
[ 68036-32-8 ]

Reference： [1]Phosphorus and Sulfur and the Related Elements,1988,vol. 35,p. 311 - 318

14
[ 102-77-2 ]
[ 121-45-9 ]
[ 615-22-5 ]
[ 597-25-1 ]

Yield	Reaction Conditions	Operation in experiment
67%	In toluene for 0.33h; Ambient temperature; Yields of byproduct given;

Reference： [1]Brownbridge, P.; Jowett, I. C. [Phosphorus and Sulfur and the Related Elements, 1988, vol. 35, p. 311 - 318]

15
[ 102-77-2 ]
[ 121-45-9 ]
[ 615-22-5 ]
[ 597-25-1 ]
[ 149-30-4 ]

Yield	Reaction Conditions	Operation in experiment
1: 91% 2: 17% 3: 83%

Reference： [1]Torii, Sigeru; Sayo, Noboru; Tanaka, Hideo [Chemistry Letters, 1980, p. 695 - 698]

16
[ 17166-16-4 ]
[ 95-33-0 ]
[ 615-22-5 ]
[ 2254-94-6 ]
[ 130888-07-2 ]

Yield	Reaction Conditions	Operation in experiment
1: 70.2% 2: 20.4%	at 100℃; for 4h;

Reference： [1]Zhang, Jing-Lin; Ma, Xiao-Bo [Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 15 - 20]

17
[ 615-22-5 ]
[ 31614-66-1 ]
[ 16112-21-3 ]

Reference： [1]Organic letters,2003,vol. 5,p. 801 - 802

18
[ 615-22-5 ]
4-MeOC₆H₄ZnI*LiCl [ No CAS ]
[ 6265-92-5 ]

Yield	Reaction Conditions	Operation in experiment
85%	Stage #1: 2-methylmercaptobenzothiazole With bis(acetylacetonate)nickel(II); bis[2-(diphenylphosphino)phenyl] ether In tetrahydrofuran for 0.166667h; Inert atmosphere; Stage #2: 4-MeOC₆H₄ZnI*LiCl In tetrahydrofuran at 25℃; for 2h; Inert atmosphere;
73%	Stage #1: 4-MeOC₆H₄ZnI*LiCl With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; palladium diacetate In tetrahydrofuran for 0.166667h; Inert atmosphere; Stage #2: 2-methylmercaptobenzothiazole In tetrahydrofuran at 25℃; Inert atmosphere;

Reference： [1]Melzig, Laurin; Metzger, Albrecht; Knochel, Paul [Chemistry - A European Journal, 2011, vol. 17, # 10, p. 2948 - 2956]
[2]Metzger, Albrecht; Melzig, Laurin; Despotopoulou, Christina; Knochel, Paul [Organic Letters, 2009, vol. 11, # 18, p. 4228 - 4231]

19
[ 615-22-5 ]
[ 77-78-1 ]
[ 2682-45-3 ]
[ 1227869-34-2 ]

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2010,vol. 75,p. 1605 - 1609

20
[ 615-22-5 ]
[ 77-78-1 ]
[ 2682-45-3 ]
[ 27825-90-7 ]
[ 64415-17-4 ]

Reference： [1]Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy,2010,vol. 75,p. 1605 - 1609

21
[ 615-22-5 ]
[ 698-70-4 ]
[ 10205-56-8 ]

Reference： [1]Synthesis,2010,p. 2853 - 2858

22
[ 95-16-9 ]
[ 1300105-82-1 ]
[ 615-22-5 ]
[ 18713-58-1 ]

Yield	Reaction Conditions	Operation in experiment
15%	With hydridotetakis(triphenylphosphine)rhodium(I); Dimethyldisulphide; 1,2-bis-(diphenylphosphino)ethane; In tetrahydrofuran; at 90℃; for 3h;Inert atmosphere;	General procedure: In a two-necked flask equipped with a reflux condenser were placed RhH(PPh3)4 (4 mol%, 11.5 mg), 1,2-bis(diphenylphosphino)ethane (8 mol%, 8.0 mg), dimethyl disulfide (12 mol%, 2.7 mL), 1,3-benzothiazole 5 (1.25 mmol, 137 mL), and (alpha-methylthio)isobutyrophenone 10 (0.25 mmol, 48.6 mg) in THF (0.25 mL) under an argon atmosphere, and the solution was heated at 90C for 3 h. The solvent was removed under reduced pressure, and the residue was purified by flash column chromatography on silica gel giving 11 (19.6 mg, 43%) and isobutyrophenone 8 (14.7 mg, 40%) with the recovery of 5 (141.1 mg, 83%) and 10 (23.7 mg, 49%).

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 2344 - 2347

23
[ 95-16-9 ]
[ 54394-72-8 ]
[ 615-22-5 ]
[ 611-70-1 ]

Yield	Reaction Conditions	Operation in experiment
1: 43% 2: 40%	With hydridotetakis(triphenylphosphine)rhodium(I); Dimethyldisulphide; 1,2-bis-(diphenylphosphino)ethane In tetrahydrofuran at 90℃; for 3h; Inert atmosphere;	Typical Procedures for Methylthiolation Reaction. 2-Methylthio-1,3-benzothiazole 11^8,9 General procedure: In a two-necked flask equipped with a reflux condenser were placed RhH(PPh3)4 (4 mol%, 11.5 mg), 1,2-bis(diphenylphosphino)ethane (8 mol%, 8.0 mg), dimethyl disulfide (12 mol%, 2.7 mL), 1,3-benzothiazole 5 (1.25 mmol, 137 mL), and (α-methylthio)isobutyrophenone 10 (0.25 mmol, 48.6 mg) in THF (0.25 mL) under an argon atmosphere, and the solution was heated at 90°C for 3 h. The solvent was removed under reduced pressure, and the residue was purified by flash column chromatography on silica gel giving 11 (19.6 mg, 43%) and isobutyrophenone 8 (14.7 mg, 40%) with the recovery of 5 (141.1 mg, 83%) and 10 (23.7 mg, 49%). Colorless crystals. Mp 47-48°C (hexane). Lit. 48°C. H-NMR (500 MHz, CDCl3) d 2.80 (s, 3H), 7.29 (td, J = 7.6, 1.0 Hz, 1H), 7.41 (td, J = 7.8, 1.1 Hz, 1H), 7.76 (d, J = 8.0 Hz, 1H), 7.87 (d, J = 8.2 Hz, 1H). 13C-NMR (125 MHz, CDCl3) d 15.8, 120.9, 121.3, 124.0, 126.0, 135.1, 153.3, 168.0. IR (ATR) 3051, 2926, 1454, 1424, 1308, 1233, 1005, 755 cm-1. MS (EI) m/z 181 (M+, 100%), 148 (M+-SH, 48%). HRMS (ESI) Calcd for C8H8NS2 [M+H]+: 182.0098. Found: 182.0094.

Reference： [1]Arisawa, Mieko; Toriyama, Fumihiko; Yamaguchi, Masahiko [Tetrahedron Letters, 2011, vol. 52, # 18, p. 2344 - 2347]

24
[ 615-22-5 ]
[ 80-58-0 ]
[ 79-08-3 ]
[ 74-88-4 ]
[ 288-47-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In diethyl ether; ethanol; ethyl acetate;	2-(methylthio)benzothiazole (2.04 g, 11.3 mmol) was measured into a 200 ml eggplant flask and dissolved by addition of 5 ml of ethanol, and this solution was heated to reflux at 65 C. for 3 hours after addition of iodomethane (1.5 ml, 24.1 mmol). The resulting precipitate was collected by suction filtration to obtain Compound 2-1 (0.52 g). Bromoacetic acid (1.94 g, 14.0 mmol) was then measured into a 200 ml eggplant flask, and dissolved by addition of 10 mL ethyl acetate. Lepidine (2 ml, 15.1 mmol) was then added, and agitated for 2 hours 30 minutes at room temperature. The resulting precipitate was collected by suction filtration to obtain Compound 2-2 (0.41 g). Bromobutyric acid (8.08 g, 52.8 mmol) was then measured into a 200 ml eggplant flask as above, and dissolved by addition of 10 ml ethyl acetate. Lepidine (7 ml, 52.8 mmol) was then added, and agitated overnight at 80 C. The resulting precipitate was then collected by suction filtration to obtain Compound 2-3 (4.85 g). For the thiazole orange TO-1, Compound 2-1 (0.42 g, 2 mmol) and Compound 2-2 (0.41 g, 2 mmol) were dissolved by addition of 10 ml anhydrous ethanol and refluxed for 5 minutes at 60 C., triethylamine (0.27 ml, 2 mmol) was added, and once the mixture turned red it was returned to room temperature with agitation. A precipitate obtained by adding 150 ml of diethyl ether to this red reaction mixture was collected by suction filtration to obtain thiazole orange (TO-1, 0.59 g). Thiazole orange TO-2 was obtained by the same methods using Compound 2-3.

Reference： [1]Patent: US2011/229980,2011,A1

25
[ 1826-12-6 ]
[ 615-22-5 ]
[ 2103-86-8 ]

Yield	Reaction Conditions	Operation in experiment
36%	With carbonylhydridetris(triphenylphosphine)rhodium(I); 1,3-bis(dicyclohexylphosphine)propane In chlorobenzene for 3h; Reflux; Inert atmosphere;	2-(methylthio)-4-phenylthiazole 3a: 1,3-bis(dicyclohexylphosphino)propane (dcypp: 20.0 mol%, 21.9mg) was dissolved in o-dichlorobenzene (1.0 mL) in a two-necked flask equipped under argon atmosphere. Then, RhH(CO)(PPh3)3 (10.0 mol%, 23.0 mg), 4-phenylthiazole 1a (0.25 mmol, 40.3 mg)and 2-methylthiothiazole 5 (0.75 mmol, 78 L) were added to the solution, and the mixture was heated at reflux for 3 h. Then, the solvent was removed under reduced pressure, and the residue was purified byflash columm chromatography on silica gel giving 2-(methylthio)-4-phenylthiazole 3a (38.5 mg, 74%). 3a11

Reference： [1]Arisawa, Mieko; Nihei, Yuri; Yamaguchi, Masahiko [Heterocycles, 2015, vol. 90, # 2, p. 939 - 949]

26
[ 95-16-9 ]
[ 5053-24-7 ]
[ 615-22-5 ]

Yield	Reaction Conditions	Operation in experiment
79%	With carbonylhydridetris(triphenylphosphine)rhodium(I); 1,3-bis(dicyclohexylphosphine)propane In 1,2-dichloro-benzene for 3h; Inert atmosphere; Reflux;	2-(methylthio)-4-phenylthiazole 3a: 1,3-bis(dicyclohexylphosphino)propane (dcypp: 20.0 mol%, 21.9mg) was dissolved in o-dichlorobenzene (1.0 mL) in a two-necked flask equipped under argon atmosphere. Then, RhH(CO)(PPh3)3 (10.0 mol%, 23.0 mg), 4-phenylthiazole 1a (0.25 mmol, 40.3 mg)and 2-methylthiothiazole 5 (0.75 mmol, 78 L) were added to the solution, and the mixture was heated at reflux for 3 h. Then, the solvent was removed under reduced pressure, and the residue was purified byflash columm chromatography on silica gel giving 2-(methylthio)-4-phenylthiazole 3a (38.5 mg, 74%). 3a11

Reference： [1]Arisawa, Mieko; Nihei, Yuri; Yamaguchi, Masahiko [Heterocycles, 2015, vol. 90, # 2, p. 939 - 949]

27
[ 2516-40-7 ]
[ 615-22-5 ]

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 123,p. 407 - 418

28
[ 615-22-5 ]
[ 83665-55-8 ]
C₁₂H₁₃NO₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	Stage #1: 2-methylmercaptobenzothiazole In acetonitrile at 20℃; for 0.0833333h; Stage #2: 2-(2-iodoethyl)-1,3-dioxolane In acetonitrile for 40h; Reflux;	1.1 (1) Synthesis of Intermediate 1 and Intermediate 2 PREPARATION EXAMPLES Preparation Example 1. Synthesis of Compound 1 (1) Synthesis of Intermediate 1 and Intermediate 2 2-(methylthio)benzothiazole (11.115 g, 0.0614 mol) and acetonitrile (110 mL) were added to a 250 mL single-neck reactor, and the mixture was stirred at room temperature for 5 minutes. Then, oxolane, i.e., 2-iodoethyl-1,3-dioxolane (21 g, 0.0921 mol) was added to the reactor, and the mixture was stirred under reflux for 40 hours, cooled, concentrated, and then purified by column to obtain Intermediate 1 (14 g, 0.0523 mol, 85%). 1H-NMR (400 MHz, CDCl3) δ 7.45-7.48 (m, 1H), 7.38-7.43 (m, 1H), 7.26-7.32 (m, 2H), 5.00 (t, J=4.0 Hz, 1H), 4.54-4.58 (m, 2H), 3.89-4.02 (m, 4H), 2.18-2.23 (m, 2H).

Reference： [1]Current Patent Assignee: HODOGAYA CHEMICAL CO LTD - US2017/306155, 2017, A1 Location in patent: Paragraph 0167-0168

29
[ 7681-65-4 ]
[ 615-22-5 ]
{Cu₂I₂(2-(methylthio)benzothiazole)₂} [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	In acetonitrile at 20℃; for 1h;	2.4.3 {Cu₂I₂(MTBT)₂} (3) To a solution of 2-(methylthio)benzothiazole (84mg, 0.46mmol) in acetonitrile (3mL), CuI (88mg, 0.46mmol) was added and the mixture was stirred at ambient temperature for 1h. The formed precipitate was centrifuged, washed with a small amount of MeCN and dried in air. Yield: 161mg (94%). Colorless powder. Anal. Calc. for C16H14Cu2I2N2S4 (743.46): C, 25.85; H, 1.90; N, 3.77. Found: C, 25.9; H, 2.0; N, 3.7%. FT-IR (KBr, cm-1): 424 (w), 598 (vw), 698 (w), 719 (w), 760 (s), 935 (w), 974 (m), 1013 (w), 1045 (m), 1090 (m), 1107 (w), 1124 (w), 1155 (vw), 1250 (w), 1279 (vw), 1314 (w), 1418 (vs), 1452 (m), 1562 (w), 2909 (w), 2980 (w), 3053 (vw).

Reference： [1]Artem'ev, Alexander V.; Samsonenko, Denis G.; Antonova, Olga V. [Polyhedron, 2018, vol. 151, p. 171 - 176]

30
[ 2516-40-7 ]
[ 867-44-7 ]
[ 615-22-5 ]

Reference： [1]Organic and Biomolecular Chemistry,2018,vol. 16,p. 6316 - 6321

31
[ 615-22-5 ]
[ 86134-26-1 ]
[ 18013-43-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; copper(I) thiophene-2-carboxylate; zinc diacetate In tetrahydrofuran at 60℃; for 18h; Inert atmosphere; Schlenk technique;

Reference： [1]Zhu, Ting; Jiang, Longfeng; Li, Ying; Xie, Zengqi; Li, Zijie; Lv, Lei; Chen, Hao; Zhao, Zhiyuan; Jiang, Lang; Tang, Benzhong; Huang, Hui [Angewandte Chemie - International Edition, 2019, vol. 58, # 15, p. 5044 - 5048][Angew. Chem., 2019, vol. 131, p. 5098 - 5102,5]

32
[ 615-22-5 ]
[ 143367-56-0 ]
C₂₂H₁₂N₂S₄ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 5044 - 5048
Angew. Chem.,2019,vol. 131,p. 5098 - 5102,5

33
[ 615-22-5 ]
[ 166953-64-6 ]
benzyl 4-(benzo[d]thiazol-2-yl)piperidine-1-carboxylate [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2019,vol. 141,p. 1918 - 1922

34
[ 512-56-1 ]
[ 149-30-4 ]
[ 615-22-5 ]
[ 2254-94-6 ]

Yield	Reaction Conditions	Operation in experiment
1: 88% 2: 8%	With calcium hydroxide In N,N-dimethyl-formamide at 80℃; for 1h; Sealed tube;	Methylation Reactivity Test of 2-Benzothiazolethiol (56) A 10-mL glass reaction tube fitted with a resealable Teflon valve wasequipped with a magnetic stir bar and charged with 2-benzothiazolethiol(56; 167 mg, 1.0 mmol, 1.0 equiv), Ca(OH)2 (100 mg, 1.35 mmol,1.35 equiv), TMP (0.20 mL, 1.7 mmol, 1.7 equiv), and DMF (1.0 mL). The flask was sealed and stirred at 80 °C for 1 h. TLC indicated completeconversion and the formation of two products. EtOAc (10 mL)was added, the mixture was filtered through a pad of Celite, washedwith H2O (50 mL), and extracted with EtOAc (10 mL), and the organicphase was separated, dried over Na2SO4, filtered, and concentrated invacuo. The resulting residue was purified by silica gel flash columnchromatography (petroleum ether/EtOAc, 17:1) to give two products(A and B), successively.Component A was identified to be 2-(methylsulfanyl)benzothiazole(57)62 (159 mg, 88% yield) as a colorless oil.1H NMR (500 MHz, CDCl3): = 7.86 (dd, J = 8.2, 1.1 Hz, 1 H), 7.71 (d, J =8.0 Hz, 1 H), 7.38 (ddd, J = 8.3, 7.3, 1.2 Hz, 1 H), 7.25 (ddd, J = 8.3, 7.2,1.1 Hz, 1 H), 2.75 (s, 3 H).13C NMR (126 MHz, CDCl3): = 168.07, 153.36, 135.15, 126.06,124.09, 121.38, 120.96, 15.94.Component B was identified to be 3-methylbenzothiazole-2(3H)-thione(58)63 (14 mg, 8% yield) as a white solid.1H NMR (400 MHz, CDCl3): = 7.48 (dd, J = 7.7, 1.3 Hz, 1 H), 7.42 (ddd,J = 8.4, 7.5, 1.3 Hz, 1 H), 7.31 (td, J = 7.6, 1.1 Hz, 1 H), 7.21 (d, J = 8.2 Hz,1 H), 3.86 (s, 3 H).13C NMR (101 MHz, CDCl3): = 189.59, 142.17, 127.71, 127.14,125.00, 121.44, 112.46, 33.28.

Reference： [1]Tang, Yu; Yu, Biao [Synthesis, 2022, vol. 54, # 10, p. 2373 - 2390]

35
[ 615-22-5 ]
[ 104-92-7 ]
[ 1879-16-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Molecular sieve;	7 Example 7 Combine 1.0 equiv of benzothiazole methyl sulfide (0.2 mmol, 36.2 mg), 1.0 equiv of 1-bromo-4-methoxybenzene (0.2 mmol, 37.2 mg), Pd(OAc)2 (0.02 mmol, 4.5 mg) ) and Ni(dppe)Cl2 (0.02mmol, 10.6mg), 1-1'-bis(diphenylphosphorus)ferrocene (0.02mmol, 11.1mg), 2.0 equivalents of dipotassium hydrogen phosphate (0.4mmol, 69.7 mg) and 2.5 equivalents of zinc powder (0.5 mmol, 32.5 mg) were placed in the reaction vial. After three nitrogen purges, dry dimethylacetamide (2.0 mL) was added. After stirring at 100°C for 12 hours, saturated sodium chloride solution was added to the reaction system to quench the reaction, then the organic phase was extracted three times with dichloromethane, the organic phase was dewatered by anhydrous sodium sulfate, then the organic solvent was removed under reduced pressure, and the organic phase was removed by rapid Column machine gave a yellow liquid (24.7 mg, 80%).
80%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Schlenk technique; Molecular sieve;

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN114149405, 2022, A Location in patent: Paragraph 0075-0077
[2]Liang, Xinyu; Wen, Kaikai; Shi, Qinqin; Zhang, Bei-Bei; Pei, Shurui; Lin, Qijie; Ma, Bowei; Wang, Song; Zhang, Meng; Li, Xiang; Wang, Zhi-Xiang; Huang, Hui [Chemistry - A European Journal, 2022, vol. 28, # 35]

36
[ 615-22-5 ]
[ 460-00-4 ]
[ 371-15-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Molecular sieve;	11 Example 11 Combine 1.0 equiv of benzothiazole methyl sulfide (0.2 mmol, 36.2 mg), 1.0 equiv of 1-bromo-4-fluorobenzene (0.2 mmol, 34.8 mg), Pd(OAc) (0.02 mmol, 4.49 mg) and Ni(dppe)Cl2 (0.02mmol, 10.6mg), 1-1'-bis(diphenylphosphonium)ferrocene (0.02mmol, 11.1mg), 2.0 equiv of dipotassium hydrogen phosphate (0.4mmol, 69.7mg) and 2.5 equivalents of zinc powder (0.5 mmol, 32.5 mg) were put into the reaction flask. After three nitrogen purges, dry dimethylacetamide (2.0 mL) was added. After stirring at 100 °C for 12 hours, saturated sodium chloride solution was added to the reaction system to quench the reaction, then the organic phase was extracted three times with dichloromethane, the organic phase was dewatered by anhydrous sodium sulfate, and then the organic solvent was removed under reduced pressure, and the organic phase was removed by rapid Column machine gave a yellow solid (24.2 mg, 85%).
85%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Schlenk technique; Molecular sieve;

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN114149405, 2022, A Location in patent: Paragraph 0087-0089
[2]Liang, Xinyu; Wen, Kaikai; Shi, Qinqin; Zhang, Bei-Bei; Pei, Shurui; Lin, Qijie; Ma, Bowei; Wang, Song; Zhang, Meng; Li, Xiang; Wang, Zhi-Xiang; Huang, Hui [Chemistry - A European Journal, 2022, vol. 28, # 35]

37
[ 615-22-5 ]
[ 623-00-7 ]
[ 21382-98-9 ]

Yield	Reaction Conditions	Operation in experiment
66%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Molecular sieve;	14 Example 14 1.0 equiv of benzothiazole methyl sulfide (0.2 mmol, 36.2 mg), 1.0 equiv of 4-bromobenzonitrile (0.2 mmol, 36.2 mg), Pd(OAc) 2 (0.02 mmol, 4.5 mg) and Ni (dppe ) Cl2 (0.02 mmol, 10.6 mg), 1-1'-bis(diphenylphosphonium)ferrocene (0.02 mmol, 11.1 mg), 2.0 equiv. of dipotassium hydrogen phosphate (0.4 mmol, 69.7 mg) and 2.5 equiv. The zinc powder (0.5 mmol, 32.5 mg) was put into the reaction flask. After three nitrogen purges, dry dimethylacetamide (2.0 mL) was added. After stirring at 100 °C for 12 hours, saturated sodium chloride solution was added to the reaction system to quench the reaction, then the organic phase was extracted three times with dichloromethane, the organic phase was dewatered by anhydrous sodium sulfate, and then the organic solvent was removed under reduced pressure, and the organic phase was removed by rapid Column machine gave a yellow solid (19.6 mg, 66%).
66%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Schlenk technique; Molecular sieve;

Reference： [1]Current Patent Assignee: UNIV CAS - CN114149405, 2022, A Location in patent: Paragraph 0096-0098
[2]Huang, Hui; Li, Xiang; Liang, Xinyu; Lin, Qijie; Ma, Bowei; Pei, Shurui; Shi, Qinqin; Wang, Song; Wang, Zhi-Xiang; Wen, Kaikai; Zhang, Bei-Bei; Zhang, Meng [Chemistry - A European Journal, 2022]

38
[ 615-22-5 ]
[ 654676-12-7 ]
[ 2763684-43-9 ]

Yield	Reaction Conditions	Operation in experiment
67%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Molecular sieve;	17 Example 17 2.0 equiv of benzothiazole methyl sulfide (0.2 mmol, 36.2 mg), 1.0 equiv of 2,7-dibromo-9-hexyl-9H-carbazole (0.1 mmol, 40.9 mg), Pd(OAc) 2 ( 0.02mmol, 4.5mg) and Ni(dppe)Cl2 (0.02mmol, 10.6mg), 1-1'-bis(diphenylphosphorus)ferrocene (0.02mmol, 11.1mg), 2.0 equiv of dipotassium hydrogen phosphate (0.4 mmol, 69.7 mg) and 2.5 equivalents of zinc powder (0.5 mmol, 32.5 mg) were placed in a reaction vial. After three nitrogen purges, dry dimethylacetamide (2.0 mL) was added. After stirring at 100 °C for 12 hours, saturated sodium chloride solution was added to the reaction system to quench the reaction, then the organic phase was extracted three times with dichloromethane, the organic phase was dewatered by anhydrous sodium sulfate, and then the organic solvent was removed under reduced pressure, and the organic phase was removed by rapid Column machine gave a white solid (22.9 mg, 67%).
67%	With 1,1'-bis(diphenylphosphanyl)ferrocene; Potassium phosphate, dibasic; [1,2-bis(diphenylphosphino)ethane]dichloronickel(II); palladium diacetate; zinc powder In N,N-dimethyl acetamide at 100℃; for 12h; Inert atmosphere; Schlenk technique; Molecular sieve;

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN114149405, 2022, A Location in patent: Paragraph 0105-0107
[2]Liang, Xinyu; Wen, Kaikai; Shi, Qinqin; Zhang, Bei-Bei; Pei, Shurui; Lin, Qijie; Ma, Bowei; Wang, Song; Zhang, Meng; Li, Xiang; Wang, Zhi-Xiang; Huang, Hui [Chemistry - A European Journal, 2022, vol. 28, # 35]

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