IQH
Summary
| Name: | 2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid |
| Formula: | C12 H10 Cl N O2 S |
| Formal charge: | 0 |
| Formula weight: | 267.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1csc(CCc2cc(Cl)ccc2)n1 |
| InChI | InChI | 1.06 | InChI=1S/C12H10ClNO2S/c13-9-3-1-2-8(6-9)4-5-11-14-10(7-17-11)12(15)16/h1-3,6-7H,4-5H2,(H,15,16) |
| InChIKey | InChI | 1.06 | FCEBUXIZVIKBLQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1csc(CCc2cccc(Cl)c2)n1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1csc(CCc2cccc(Cl)c2)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CCc2nc(cs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)CCc2nc(cs2)C(=O)O |
