[ CAS No. 42182-65-0 ] {[proInfo.proName]}

Name: 42182-65-0|Benzo[d]thiazol-2-ylmethanamine|95%
Brand: Ambeed
SKU: A238756
Price: 44.0 USD
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Quality Control of [ 42182-65-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 42182-65-0 ]

SDS Specification

Alternatived Products of [ 42182-65-0 ]

Product Details of [ 42182-65-0 ]

CAS No. :	42182-65-0	MDL No. :	MFCD06660504
Formula :	C₈H₈N₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLBUERZRFSORRZ-UHFFFAOYSA-N
M.W :	164.23	Pubchem ID :	350414
Synonyms :

Calculated chemistry of [ 42182-65-0 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.29
TPSA :	67.15 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.757 mg/ml ; 0.00461 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.51 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.162 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Safety of [ 42182-65-0 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 42182-65-0 ]

* 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.

Upstream synthesis route of [ 42182-65-0 ]
Downstream synthetic route of [ 42182-65-0 ]

[ 42182-65-0 ] Synthesis Path-Upstream 1~13

1
[ 1129-05-1 ]
[ 42182-65-0 ]

Yield	Reaction Conditions	Operation in experiment
93%	With ammonium formate; zinc In methanol for 2 h; Reflux	Benzothiazole-2- formaldehyde oxime (1·78 g, 10 mmol), zinc powder (0. 98 g, 15 mmol), ammonium formate (1.26 g, 20 mmol) were placed in a round bottom flask, 100 ml of methanol was added, and the reaction was refluxed for 2 hours, the reaction was stopped, poured into water, and extracted with ethyl acetate, the organic phases were combined, dried, and purified by column chromatography to give a solid powder, yield 93percent.

Reference： [1] Patent: CN108530438, 2018, A, . Location in patent: Paragraph 0022; 0024

2
[ 1028436-75-0 ]
[ 42182-65-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 6, p. 3032 - 3038

3
[ 137-07-5 ]
[ 42182-65-0 ]

Reference： [1] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 3630 - 3634[2] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703
[3] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
[4] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693

4
[ 29182-42-1 ]
[ 42182-65-0 ]

Reference： [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693

5
[ 29389-34-2 ]
[ 42182-65-0 ]

Reference： [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693

6
[ 29169-60-6 ]
[ 42182-65-0 ]

Reference： [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693

7
[ 202992-18-5 ]
[ 42182-65-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 23, p. 7325 - 7336

8
[ 29182-25-0 ]
[ 42182-65-0 ]

Reference： [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693

9
[ 6639-57-2 ]
[ 42182-65-0 ]

Reference： [1] Patent: CN108530438, 2018, A,

10
[ 22918-12-3 ]
[ 42182-65-0 ]

Reference： [1] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703,3706; engl. Ausg. S. 3630, 3633
[2] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 3630 - 3634[3] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 3703

11
[ 106086-78-6 ]
[ 42182-65-0 ]

Reference： [1] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1953, vol. 19, p. 165[2] Chem. Zentralbl., 1956 I 3299,
[3] Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1953, vol. 19, p. 165[4] Chem. Zentralbl., 1956 I 3299,

12
[ 42182-64-9 ]
[ 42182-65-0 ]

Reference： [1] Gazzetta Chimica Italiana, 1973, vol. 103, p. 13 - 29

13
[ 95-16-9 ]
[ 42182-65-0 ]

Reference： [1] Gazzetta Chimica Italiana, 1973, vol. 103, p. 13 - 29

[ 42182-65-0 ] Synthesis Path-Downstream 1~60

1
[ 106086-78-6 ]
[ 42182-65-0 ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1953,vol. 19,p. 165
Chemisches Zentralblatt, 1956 I 3299,
[2]Ukrainskij Khimicheskij Zhurnal,1953,vol. 19,p. 165
Chemisches Zentralblatt, 1956 I 3299,

3
[ 75-44-5 ]
[ 42182-65-0 ]
N,N'-bis-benzothiazol-2-ylmethyl-urea [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

4
[ 85-44-9 ]
[ 42182-65-0 ]
[ 202992-18-5 ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

5
[ 64-18-6 ]
[ 42182-65-0 ]
N-benzothiazol-2-ylmethyl-formamide [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

6
[ 6326-83-6 ]
[ 42182-65-0 ]
[ 103648-41-5 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2177,2181; engl. Ausg. S. 2235, 2238

7
benzothiazol-2-ylmethyl-carbamic acid ethyl ester [ No CAS ]
[ 42182-65-0 ]
N,N'-bis-benzothiazol-2-ylmethyl-urea [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

8
[ 590-28-3 ]
[ 42182-65-0 ]
benzothiazol-2-ylmethyl-urea [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

9
[ 541-41-3 ]
[ 42182-65-0 ]
benzothiazol-2-ylmethyl-carbamic acid ethyl ester [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

10
[ 108-24-7 ]
[ 42182-65-0 ]
[ 42182-64-9 ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1953,vol. 19,p. 165
Chemisches Zentralblatt, 1956 I 3299,

11
[ 42182-65-0 ]
[ 98-88-4 ]
[ 117998-90-0 ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

12
[ 42182-65-0 ]
[ 122-04-3 ]
4-nitro-benzoic acid-(benzothiazol-2-ylmethyl-amide) [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

13
[ 42182-65-0 ]
[ 79-04-9 ]
N-(benzo[d]thiazol-2-ylmethyl)-2-chloroacetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7325 - 7336
[2]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

14
[ 42182-65-0 ]
[ 98-59-9 ]
N-benzothiazol-2-ylmethyl-toluene-4-sulfonamide [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

15
[ 42182-64-9 ]
[ 42182-65-0 ]

Reference： [1]Gazzetta Chimica Italiana,1973,vol. 103,p. 13 - 29

16
[ 29182-25-0 ]
[ 42182-65-0 ]

Reference： [1]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693

Yield	Reaction Conditions	Operation in experiment
		Reference Example 188 To ethanol (50 ml) are added 2-(2-phthalimide)methylbenzothiazole (3.37 g) and hydrazine monohydrate (3 ml), and the mixture is refluxed for 30 minutes. After confirming that the starting compounds are consumed, the precipitated solid is removed by filtration, and the filtrate is concentrated. To the residue is added aqueous potassium carbonate solution, and the mixture is extracted with dichloromethane. The extract is dried over magnesium sulfate, and concentrated under reduced pressure to remove the solvent to give 2-aminomethylbenzothiazole (1.42 g). Yellow powder; 1 H-NMR (CDCl3) deltappm: 1.83 (2H, br), 4.30 (2H, s), 7.33-7.51 (2H, m), 7.85-7.99 (2H, m).

18
[ 542-85-8 ]
[ 42182-65-0 ]
[ 105-36-2 ]
3-Benzothiazol-2-ylmethyl-2-[(Z)-ethylimino]-thiazolidin-4-one [ No CAS ]
2-[(Z)-Benzothiazol-2-ylmethylimino]-3-ethyl-thiazolidin-4-one [ No CAS ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 1907 - 1910

19
[ 202992-18-5 ]
[ 42182-65-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7325 - 7336

20
[ 42182-65-0 ]
[ 101874-65-1 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2177,2181; engl. Ausg. S. 2235, 2238

21
[ 42182-65-0 ]
N,N'-bis-benzothiazol-2-ylmethyl-urea [ No CAS ]

Reference： [1]Ukrainskij Khimicheskij Zhurnal,1955,vol. 21,p. 726,729
Chem.Abstr.,1956,p. 11317

22
[ 42182-65-0 ]
[ 102594-68-3 ]

Reference： [1]Zhurnal Obshchei Khimii,1957,vol. 27,p. 2177,2181; engl. Ausg. S. 2235, 2238

23
[ 95-16-9 ]
[ 42182-65-0 ]

Reference： [1]Gazzetta Chimica Italiana,1973,vol. 103,p. 13 - 29

24
[ 137-07-5 ]
[ 42182-65-0 ]

Reference： [1]Journal of general chemistry of the USSR,1962,vol. 32,p. 3630 - 3634
Zhurnal Obshchei Khimii,1962,vol. 32,p. 3703
[2]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693
[3]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693

25
[ 29182-42-1 ]
[ 42182-65-0 ]

Reference： [1]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693

26
[ 29389-34-2 ]
[ 42182-65-0 ]

Reference： [1]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693

27
[ 29169-60-6 ]
[ 42182-65-0 ]

Reference： [1]Helvetica Chimica Acta,1970,vol. 53,p. 1683 - 1693

28
[ 69610-41-9 ]
[ 42182-65-0 ]
[ 882036-50-2 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol;	Step 1: 2-[(Benzothiazol-2-ylmethyl)-amino]-methyl}-(S)-pyrrolidine-1-carboxylic acid tert-butyl ester. Experimental condition analogous to Example 24, from (S)-2-formyl-pyrrolidine-1-carboxylic acid tert-butyl ester 0.5 g (2.49 mmol), 0.5 g (0.26 mmol) C-benzothiazol-2-yl-methylamine and 0.46 g (7.47 mmol) of sodiumcyanoborohydride in 10 mL of methanol, gave 861 mg of oil: LC-MSD, m/z for: C18H25N3O2S [M+H]: 348.4. LC retention time on HPLC, C18 column gradient 20-95% acetonitrile with 0.1% TFA in 7 minutes: 2.81.

Reference： [1]Patent: US2006/74071,2006,A1 .Location in patent: Page/Page column 26

29
7-fluoroimidazo[2,1-b]benzothiazole-3-carboxylic acid ethyl ester [ No CAS ]
[ 42182-65-0 ]
[ 174209-24-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; LiAlH4; In tetrahydrofuran; water;	PREPARATION 40 7-Fluoro-imidazo[2,1-b]benzothiazole-3-methanol (Formula L-2) Refer to Chart L. A solution of 7-fluoroimidazo[2,1-b]benzothiazole-3-carboxylic acid ethyl ester, (synthesised from <strong>[42182-65-0]2-amino-methylbenzothiazole</strong> according to a modification of the procedures described by Fajeli et al., Heterocycles, 1986, 24, 379) (1.93 g) in dry THF (50 mL) at 0 was treated with LiAlH4 (0.36 g) and reacted at 25 for one hour. The suspension was quenched by serial addition of water and 15% sodium hydroxide. The suspension was filtered and the filtrate was evaporated to yield crude 7-Fluoro-imidazo[2,1-b]benzothiazole-3-methanol (Formula L-2) (1.59 g). Crystallization of crude 7-Fluoro-imidazo[2,1-b]benzothiazole-3-methanol (Formula L-2) from acetonitrile gave pure 7-Fluoro-imidazo[2,1-b]benzothiazole-3-methanol (Formula L-2) (1.3 g), m.p. 240-241. Anal. Calcd for C10H7FN2OS. C, 54.04; H, 3.17; N, 12.60; S, 14.43. Found: C, 53.73; H, 3.18; N, 12.44; S, 14.05. MS m/z 222 (M+), 205, 193, 178, 177, 166, 164, 162, 126, and 108. IR (mull) 3215, 3125, 3069, 1552, 1492, 1281, 1212, 1202, and 1032 cm-1. NMR (CDCl3) delta5.00 (s, 1, CH), 7.1-7.4 (m, 2, ArH, CH), 7.45 (m, 1, ArH), 8.00 (m, 1, ArH).

Reference： [1]Patent: US6191124,2001,B1

30
(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid [ No CAS ]
[ 42182-65-0 ]
[ 1028436-90-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 3032 - 3038

31
[ 1028436-75-0 ]
[ 42182-65-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 3032 - 3038

32
[ 42182-65-0 ]
[ 17422-74-1 ]
[ 1040257-30-4 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 5933 - 5943

33
[ 42182-65-0 ]
[ 17422-74-1 ]
[ 1040257-41-7 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 5933 - 5943

34
[ 1038407-00-9 ]
[ 42182-65-0 ]
[ 1038407-02-1 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; HATU;dmap; In N,N-dimethyl-formamide; at 0 - 20℃; for 2.16667h;	Part C:To a solution of compound 81 (1 equivalent) in DMF (2 ml_) was added the appropriate amine building block (1.2 equivalent)) to make the compounds in Table 2 and diisopropylethylamine (3 equivalents). The reaction mixture was stirred at room temperature for 10 minutes, cooled to O0C (ice-bath) and then added HATU (1.2 equivalents) and DMAP (catalytic). The reaction mixture was allowed to warm to room temperature, stirred at room temperature for 2 hours. The reaction mixture was diluted with ethyl acetate and washed with 0.1 N NaOH (x1 ), water (x2), 0.1 N HCI (x1 ) and brine, dried over sodium sulfate and concentrated. Purification by column chromatography (Sitheta2, 10% methanol/ dichloromethane) afforded the compounds of general structure 82 in Table 2.

Reference： [1]Patent: WO2008/82487,2008,A2 .Location in patent: Page/Page column 81

35
[ 530089-00-0 ]
[ 42182-65-0 ]
[ 530090-31-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 3130 - 3141

36
[ 1203605-18-8 ]
[ 42182-65-0 ]
[ 1203604-12-9 ]

Yield	Reaction Conditions	Operation in experiment
36%	With pyridine; In acetonitrile; at 85℃;	A solution of 4-(3-chloro-1,2,4-triazin-5-yl)-3-methylphenol (60 mg, 0.27 mmol), benzothiazol-2-yl-methylamine (89 mg, 0.54 mmol), pyridine (28 muL, 0.32 mmol) in anhydrous acetonitrile (0.4 mL) was stirred at 85C overnight. The solution was then concentrated and the residue was purified by preparative TLC (silica gel, dichloromethane/methanol 92/8) to give 4-{3-[(1,3-benzothiazol-2-ylmethyl)amino]-1,2,4-triazin-5-yl}-3-methylphenol (33.8 mg, 36%) as a yellow oil. ESI-MS m/z 350 (M+H)+. 1H NMR (CDCl3), delta (ppm): 8.78 (s, 1H), 7.97 (d, J = 8.1 Hz, 1H), 7.83 (d, J = 8.1 Hz, 1H), 7.48 (t, J = 7.5 Hz, 1H), 7.39-7.31 (m, 2H), 6.77-6.75 (m, 2H), 6.56 (br s, 1H), 5.16 (s, 2H), 2.30 (s, 3H).

Reference： [1]Patent: EP2141164,2010,A1 .Location in patent: Page/Page column 28

37
[ 367-80-6 ]
[ 42182-65-0 ]
C₁₇H₁₅N₃O₄S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 3405 - 3409

38
[ 1203605-19-9 ]
[ 42182-65-0 ]
3-{3-[(1,3-Benzothiazol-2-yl)amino]-1,2,4-triazin-5-yl}-2-methylphenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%	With pyridine; In acetonitrile; at 85℃; for 72h;	A solution of 3-(3-chloro-1,2,4-triazin-5-yl)-3-methylphenol (20 mg, 0.09 mmol), benzothiazol-2-yl-methylamine (29.6 mg, 0.18 mmol), pyridine (9.3 muL, 0.11 mmol) in anhydrous acetonitrile (0.2 mL) was stirred at 85C for 3 days. The solution was then concentrated and the residue was purified by preparative TLC (silica gel, dichloromethane/methanol 92/8) to give 3-{3-[(1,3-benzothiazol-2-ylmethyl)amino]-1,2,4-triazin-5-yl}-3-methylphenol (7.7 mg, 24%) as a yellow oil. ESI-MS m/z 350 (M+H)+. 1H NMR (CDCl3), delta (ppm): 8.79 (s, 1H), 7.99 (d, J = 7.5 Hz, 1H), 7.84 (d, J = 7.5 Hz, 1H), 7.47 (t, J = 7.5 Hz, 1H), 7.37 (t, J = 7.5 Hz, 1H), 7.14 (t, J = 7.8 Hz, 1H), 7.00 (d, J = 7.8 Hz, 1H), 6.94 (d, J = 7.8 Hz, 1H), 5.18 (s, 2H), 2.22 (s, 3H).

Reference： [1]Patent: EP2141164,2010,A1 .Location in patent: Page/Page column 29-30

39
[ 50-00-0 ]
[ 51846-67-4 ]
[ 42182-65-0 ]
[ 1229445-37-7 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 2567 - 2577

40
[ 50-00-0 ]
[ 42182-65-0 ]
[ 247096-42-0 ]
[ 1229445-08-2 ]

Reference： [1]European Journal of Medicinal Chemistry,2010,vol. 45,p. 2567 - 2577
[2]Journal of Enzyme Inhibition and Medicinal Chemistry,2015,vol. 30,p. 180 - 188

41
[ 1203605-21-3 ]
[ 42182-65-0 ]
[ 1203603-80-8 ]

Reference： [1]Journal of Medicinal Chemistry,2013,vol. 56,p. 1418 - 1430

42
[ 42182-65-0 ]
[ 2602-85-9 ]

Reference： [1]ChemSusChem,2015,vol. 8,p. 92 - 96
[2]Organic and Biomolecular Chemistry,2016,vol. 14,p. 3356 - 3359

43
(4-((benzothiazol-2-ylmethyl)amino)-6-methylpyrimidin-2-yl)sulfamoyl chloride [ No CAS ]
[ 42182-65-0 ]
N-(1,3-benzothiazol-2-ylmethyl)-N'-4-[(1,3-benzothiazol-2-ylmethyl)amino]-6-methyl-2-pyrimidinylsulfamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With methanesulfonic acid; In ethanol;Reflux;	General procedure: A mixture of 6a/6b/6c/7a/7b/7c (1 mmol),benzoxazol-2-amine (2a)/benzothiazol-2-amine (2b)/1Hbenzimidazol-2-amine (2c)/(benzoxazol-2-yl)methanamine(3a)/(benzothiazol-2-yl) methanamine (3b)/(1H-benzimidazol-2-yl)methanamine (3c) (1.1 mmol), dry ethanol (4 ml)and a catalytic amount of methanesulfonic acid (0.2 ml) wasrefluxed for 6-7 h. The contents of the flask were cooledand diluted with water (15 ml). The separated solid wasfiltered, washed with water, dried and recrystallized from 2-propanol.

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 431 - 441

44
(4-chloro-6-methylpyrimidin-2-yl)sulfamoyl chloride [ No CAS ]
[ 42182-65-0 ]
N-(1,3-benzothiazol-2-ylmethyl)-N'-4-[(1,3-benzothiazol-2-ylmethyl)amino]-6-methyl-2-pyrimidinylsulfamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	With methanesulfonic acid; In ethanol;Reflux;	General procedure: A mixture of (4-chloro-6-methylpyrimidin-2-yl)aminosulfonyl chloride (8) (1 mmol), benzoxazol-2-amine (2a)/benzothiazol-2-amine (2b)/1H-benzimidazol-2-amine (2c)/(benzoxazol-2-yl) methanamine (3a)/<strong>[42182-65-0](benzothiazol-2-yl)methanamine</strong> (3b)/(1H-benzimidazol-2-yl)methanamine (3c), (2.2 mmol), dry ethanol (8 ml) and acatalytic amount of methanesulfonic acid (0.4 ml) wererefluxed for 3-5 h. The contents of the flask were cooledand diluted with water (25 ml). The separated solid wasfiltered, washed with water, dried and recrystallized from 2-propanol.

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 431 - 441

45
[ 5600-21-5 ]
[ 42182-65-0 ]
N4-(1,3-benzothiazol-2-ylmethyl)-6-methyl-2,4-pyrimidinediamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77%	With methanesulfonic acid; In ethanol;Reflux;	General procedure: The 4-chloro-6-methylpyrimidin-2-amine (1) (1 mmol)was dissolved in dry ethanol (5 ml). To this, (benzoxazol-2-yl)methanamine (3a)/<strong>[42182-65-0](benzothiazol-2-yl)methanamine</strong> (3b)/(1H-benzimidazol-2-yl)methanamine (3c) (1.1 mmol) and acatalytic amount of methanesulfonic acid (0.2 ml) wereadded and refluxed for 4-6 h. After completion of thereaction, the reaction mixture was cooled and diluted withwater (15 ml). The separated solid was filtered, washed withwater, dried and recrystallized from 2-propanol.

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 431 - 441

46
[ 42182-65-0 ]
(4-((benzothiazol-2-ylmethyl)amino)-6-methylpyrimidin-2-yl)sulfamoyl chloride [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 431 - 441

47
[ 42182-65-0 ]
N-(1,3-benzothiazol-2-ylmethyl)-N'-4-[(1,3-benzothiazol-2-ylmethyl)amino]-6-methyl-2-pyrimidinylsulfamide [ No CAS ]

Reference： [1]Medicinal Chemistry Research,2017,vol. 26,p. 431 - 441

48
[ 42182-65-0 ]
[ 203866-14-2 ]
(2S,4R)-tert-butyl 2-(benzo[d]thiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃;Inert atmosphere;	To a solution of (2S,4R)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid (640 mg, 2.74 mmol) 78, HBTU (1.13 g, 3.0 mmol), and DIPEA (1.29 g, 10.0 mmol) in DCM (10 mL) was added <strong>[42182-65-0]benzo[d]thiazol-2-ylmethanamine</strong> (500 mg, 2.5 mmol) in one portion and the resulting reaction mixture was stirred at rt under nitrogen overnight, then diluted with DCM (50 mL). The resulting mixture was washed successively with 1 N aq HCl (2 x 25 mL), water (2 x 25 mL), saturated NaHCC (2 x 25 mL), and brine (25 mL). The organic layer was dried over anhydrous Na2S04, filtered, and then concentrated to afford the desired product (2S,4R)-tert-butyl 2-(benzo[d]thiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine- 1 -carboxylate (124) without further purification.

Reference： [1]Patent: WO2017/35351,2017,A1 .Location in patent: Paragraph 0546; 0547

49
[ 42182-65-0 ]
(2S,4R)-N-(benzo[d]thiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide hydrochloride [ No CAS ]

Reference： [1]Patent: WO2017/35351,2017,A1

50
[ 42182-65-0 ]
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(benzo[d]thiazol-2-ylmethyl)-4-fluoropyrrolidine-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2017/35351,2017,A1

51
C₁₁H₁₅ClN₄O₃S [ No CAS ]
[ 42182-65-0 ]
C₁₉H₂₂N₆O₃S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.25 g	With triethylamine; In tetrahydrofuran; at 20℃; for 0.5h;	To a solution of intermediate 12 (1.41 g, 4.42 mmol) in THF (15 mL) was added (0358) benzothiazolemethylamine (0.87 g, 5.3 mmol) and triethylamine (1.85 mL, 13.27 mmol), and the reaction mixture was stirred at room temperature for 30 min. The reaction progress was monitored by TLC, and upon completion of the reaction, THF was evaporated under reduced pressure. The residue was dissolved in DCM (100 mL) and washed with water (2 x 75 mL) and brine (75 mL), and the organic layer was dried over Na2S04 and concentrated under reduced pressure to give a crude residue, which was dried under high vacuum and purified by silica gel column chromatography using 0-5% MeOH in DCM to give 2.25 g of intermediate 13 as a light yellow solid. MS: m/z = 447.2 (M+H)+

Reference： [1]Patent: WO2017/123766,2017,A1 .Location in patent: Page/Page column 73

52
C₁₁H₁₅ClN₄O₃S [ No CAS ]
[ 42182-65-0 ]
C₁₉H₂₂N₆O₃S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%	With triethylamine; In tetrahydrofuran; at 20℃;	Intermediate 20 (500 mg, 1.57 mmol) was dissolved in THF (4 mL) combined with 1,3- benzothiazol-2-ylmethanamine (283 mg, 1.73 mmol) and triethylamine (0.66 mL, 4.71 mmol) and stirred at room temperature. Additional benzothiazole (50 mgs) and triethylamine were added after 20 min, and upon indication that the reaction was complete by TLC and LC-MS, the reaction was quenched with water to form a precipitate, and the solid was filtered and washed with water to provide intermediate 21 (419 mg, 60% yield). 1H NMR (CDC13) delta 8.02 (d, J=8.10 Hz, 1H), 7.86 (d, J=8.10 Hz, 1H), 7.49 (m, 1H), 7.39 (m, 1H), 5.21 (d, J=6.00, 2H), 4.43 (m, 1H), 4.04 (m, 1H), 2.45 (m, 3H), 1.85-1.41 (m, 8H).

Reference： [1]Patent: WO2017/123766,2017,A1 .Location in patent: Page/Page column 76-77

53
C₁₁H₁₀ClIN₄O [ No CAS ]
[ 42182-65-0 ]
C₁₉H₁₇IN₆OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
190 mg	With triethylamine; In butan-1-ol; at 100 - 110℃; for 3h;	To a solution of intermediate 22 (300 mg, 0.796 mmol) in n-BuOH (3.0 mL) was added benzothiazolemethylamine (157 mg, 0.955 mmol) and triethylamine (332 mu, 2.388 mmol) in a pressure tube and the reaction mixture was heated at 100-110 C for 3 h. The reaction progress was monitored by TLC (5% MeOH in DCM), and upon completion, the reaction mixture was diluted with DCM (25 mL) and washed with water (3 x 20 mL) and brine (20 mL). The combined organic layers were dried over Na2S04 and concentrated under reduced pressure to give a crude residue that was purified by silica gel column chromatography (0-5% MeOH in DCM) to give 190 mg of pure intermediate 23 as a light yellow solid.

Reference： [1]Patent: WO2017/123766,2017,A1 .Location in patent: Page/Page column 85-86

54
C₁₁H₁₅ClN₄O₃S [ No CAS ]
[ 42182-65-0 ]
C₁₉H₂₂N₆O₃S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
2.25 g	With triethylamine; In butan-1-ol; at 20℃; for 0.5h;	To a solution of intermediate 3 (1.83 g, 5.74 mmol) in n-BuOH (20 mL) was added benzothiazolemethylamine (1.13 g, 6.88 mmol) and triethylamine (2.4 mL, 17.22 mmol), and the reaction mixture was stirred at room temperature for 30 min and monitored by TLC. At the end of the reaction, the mixture was diluted with DCM (100 mL) and washed with water (2 x 75 mL) and brine (75 mL). The organic layer was dried over Na2S04 and concentrated under reduced pressure to give crude residue, which was dried under high vacuum and purified on silica gel using 0-5% MeOH in DCM to give 2.25 g of pure product intermediate 4 as light yellow solid. MS: m/z = 447.2 (M+H)+

Reference： [1]Patent: WO2017/123766,2017,A1 .Location in patent: Page/Page column 69

55
1-(3-(benzothiazol-2-ylthio)-5-phenyl-1H-pyrazol-1-yl)-2-chloroethanone [ No CAS ]
[ 42182-65-0 ]
2-((benzothiazol-2-yl)methylamino)-1-(3-(benzothiazol-2-ylthio)-5-phenyl-1H-pyrazol-1-yl)ethanone [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2017,vol. 54,p. 3152 - 3162

56
[ 42182-65-0 ]
[ 407-25-0 ]
1-(trifluoromethyl)benzo[d]imidazo[5,1-b]thiazole [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 6578 - 6581

57
[ 6639-57-2 ]
[ 42182-65-0 ]

Reference： [1]Patent: CN108530438,2018,A

58
[ 1129-05-1 ]
[ 42182-65-0 ]

Yield	Reaction Conditions	Operation in experiment
93%	With ammonium formate; zinc; In methanol; for 2h;Reflux;	Benzothiazole-2- formaldehyde oxime (1·78 g, 10 mmol), zinc powder (0. 98 g, 15 mmol), ammonium formate (1.26 g, 20 mmol) were placed in a round bottom flask, 100 ml of methanol was added, and the reaction was refluxed for 2 hours, the reaction was stopped, poured into water, and extracted with ethyl acetate, the organic phases were combined, dried, and purified by column chromatography to give a solid powder, yield 93%.

Reference： [1]Patent: CN108530438,2018,A .Location in patent: Paragraph 0022; 0024

59
[ 42182-65-0 ]
[ 70-11-1 ]
[ 1388625-38-4 ]

Yield	Reaction Conditions	Operation in experiment
76%	With iodine; potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 8h;	Benzothiazol-2-ylmethylamine (164 mg, 1 mmol), alpha-bromoacetophenone (199 mg, 1 mmol), iodine (380 mg, 1.5 mmol) and potassium carbonate (536 mg, 4 mmol) were placed in a round bottom flask, 20 ml of DMF was added and reacted at 80 C for 8 hours, after the reaction was completed, a saturated sodium thiosulfate solution was added, and extracted with ethyl acetate ,the organic phases were combined, dried, and purified by column chromatography to give a solid powder, the structural formula is as follows, the yield 76%.

Reference： [1]Patent: CN108530438,2018,A .Location in patent: Paragraph 0022; 0025; 0026

60
[ 42182-65-0 ]
[ 150440-76-9 ]
tert-butyl 2-(2-[(1,3-benzothiazol-2-yl)methyl]carbamoyl}-2,3-dihydro-1H-inden-2-yl)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%		A solution of 2- [2-(tert-butoxy)-2 -oxoethyl] -2,3 -dihydro- 1 H-indene-2-carboxylic acid (530 mg, 1.92 mmol), HATU (876 mg, 2.3 mmol) and DIPEA (1.34 mL, 7.7 mmol) in DMF (10 mL) was stirred for 0.25 h then <strong>[42182-65-0]1,3-benzothiazol-2-ylmethanamine</strong> (350 mg, 1.74 mmol) was added. The mixture was stirred for 2.5 days then evaporated. The residue was dissolved in EtOAc and washed with saturated aq. NaHCO3 solution, water and brine, then the organicextract was dried (Na2SO4) and evaporated affording the crude product (628 mg). This was chromatographed on silica eluting with 0-100% EtOAc in hexane affording tert-butyl 2-(2- { [(1,3 -benzothiazol-2-yl)methyl] carbamoyl} -2,3 -dihydro- 1 H-inden-2-yl)acetate as a white solid (520 mg, 64%). M/z 423.2 (M+H).

Reference： [1]Patent: WO2018/172423,2018,A1 .Location in patent: Page/Page column 65; 66

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[ 42182-65-0 ]

Amines

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[ 42182-65-0 ]

Benzothiazoles

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H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
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H331	Toxic if inhaled
H332	Harmful if inhaled
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Code	Phrase
H400	Very toxic to aquatic life
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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 42182-65-0 ] {[proInfo.proName]}

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[ 42182-65-0 ] Synthesis Path-Upstream 1~13

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Amines

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Benzothiazoles

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