WQC
Summary
| Name: | 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid |
| Formula: | C12 H11 N O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 281.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1csc(CSc2cccc(OC)c2)n1 |
| InChI | InChI | 1.06 | InChI=1S/C12H11NO3S2/c1-16-8-3-2-4-9(5-8)17-7-11-13-10(6-18-11)12(14)15/h2-6H,7H2,1H3,(H,14,15) |
| InChIKey | InChI | 1.06 | UBUTXTKFOKXVRZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(SCc2scc(n2)C(O)=O)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(SCc2scc(n2)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)SCc2nc(cs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)SCc2nc(cs2)C(=O)O |
