Structure of 5718-83-2
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 5718-83-2 |
Formula : | C5H5NO3S2 |
M.W : | 191.23 |
SMILES Code : | O=C(O)CN1C(SCC1=O)=S |
MDL No. : | MFCD00005491 |
InChI Key : | JGRMXPSUZIYDRR-UHFFFAOYSA-N |
Pubchem ID : | 79793 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.4 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 48.2 |
TPSA ? Topological Polar Surface Area: Calculated from |
115.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.84 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.45 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-0.45 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.03 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.29 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.22 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.18 |
Solubility | 12.7 mg/ml ; 0.0665 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.43 |
Solubility | 0.705 mg/ml ; 0.00369 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.08 |
Solubility | 230.0 mg/ml ; 1.2 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-7.15 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.56 |
PAINS? Pan Assay Interference Structures: implemented from |
1.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.57 |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With ammonium acetate; acetic acid; at 120℃; for 0.5h; | Compound (F-2) (1.0 g), rhodanine-3-acetic acid (0.96 g) and ammonium acetate (0.4 g) were dissolved in 2.0 g of acetic acid, and the mixture was stirred under heat at 120C. After 30 minutes, when the heating was stopped, the reaction product immediately solidified. The reaction product was cooled to room temperature, and then, water (50 ml) was added. The mixture was stirred, and a crystal was recovered by filtration. The crystal was transferred into a beaker and washed with water (200 ml). The crude crystal was re-crystallized from methyl cellosolve, to give Compound (A-5) shown as an example. 1.3 g. Yield 70 %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With pyridine; In ethanol; at 80℃; for 4h; | The above-prepared compound A34 and 1.1 equivalents of rhodamine 3-acetic acid were dissolved in ethanol, one equivalent of pyridine was added, and the reaction was carried out at 80 C. for 4 hours. After the reaction was completed, the reaction mixture was cooled to room temperature to precipitate a yellow solid, which was suction-filtered and the filter cake was diluted. After washing with hydrochloric acid, washing with water, infrared drying, and then recrystallization with ethanol gave a yellow solid with a yield of 80%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium acetate; acetic acid; at 110℃; for 4h; | General procedure: A mixture of the appropriate aldehydes (2a-2m, 0.1 mmol), the rhodanine-3-acetic acid (0.1 mmol), and NaOAc (0.3 mmol) in acetic acid (6 mL) heated to 110 C for 4h. Then, it was cooled to room temperature and poured into water. The product was then filtered through the suction pump, washed with water/EtOH (1/1, v/v) to remove the excess acetic acid and recrystallized from EtOH and finally a yellow solid was obtained for 3a-3m in66-91% yields. |
A209870 [7025-19-6]
3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid
Similarity: 0.81
A126562 [54323-50-1]
(R)-3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A204103 [5025-82-1]
3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A286790 [16312-21-3]
3-Methylthiazolidine-2,4-dione
Similarity: 0.58
A209870 [7025-19-6]
3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid
Similarity: 0.81
A126562 [54323-50-1]
(R)-3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A204103 [5025-82-1]
3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A175492 [16310-13-7]
Thiazolidine-2-carboxylic acid
Similarity: 0.58
A257104 [141783-63-3]
3-(tert-Butoxycarbonyl)thiazolidine-2-carboxylic acid
Similarity: 0.54
A209870 [7025-19-6]
3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid
Similarity: 0.81
A126562 [54323-50-1]
(R)-3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A204103 [5025-82-1]
3-Acetylthiazolidine-4-carboxylic acid
Similarity: 0.66
A286790 [16312-21-3]
3-Methylthiazolidine-2,4-dione
Similarity: 0.58