IWI
Summary
| Name: | 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
| Formula: | C11 H8 Cl N O2 S |
| Formal charge: | 0 |
| Formula weight: | 253.705 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1csc(Cc2cc(Cl)ccc2)n1 |
| InChI | InChI | 1.06 | InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,6H,5H2,(H,14,15) |
| InChIKey | InChI | 1.06 | ZBNUTHSDOUCIJZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1csc(Cc2cccc(Cl)c2)n1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1csc(Cc2cccc(Cl)c2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)Cc2nc(cs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)Cc2nc(cs2)C(=O)O |
