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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C=CCN1C(=NN=C1SCC(=O)NCC2=CN=CC=C2)CSC3=NC4=CC=CC=C4S3 |
|---|---|
| IUPAC Name | 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)acetamide |
| InChIKey | FBJBSTFBCUPJRV-UHFFFAOYSA-N |
| INCHI | 1S/C21H20N6OS3/c1-2-10-27-18(13-30-21-24-16-7-3-4-8-17(16)31-21)25-26-20(27)29-14-19(28)23-12-15-6-5-9-22-11-15/h2-9,11H,1,10,12-14H2,(H,23,28) |
| Molecular Weight | 468.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | Alkylarylthioethers Pyridines and derivatives Benzenoids Triazoles Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - 1,2,4-triazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Thioether - Sulfenyl compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
| Molecular Weight | 468.600 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Exact Mass | 468.086 Da |
| Monoisotopic Mass | 468.086 Da |
| Topological Polar Surface Area | 164.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 599.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[4-Allyl-5-(benzothiazol-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-pyridin-3-ylmethyl-acetamide , CAS No.315695-78-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)