CTM
Summary
| Name: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid |
| Synonyms: | 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid |
| Formula: | C22 H22 Cl N O4 S |
| Formal charge: | 0 |
| Formula weight: | 431.932 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]-2-methyl-phenyl]-2-ethoxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O |
| SMILES | CACTVS | 3.341 | CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | OTUKSARQRIIQDU-FQEVSTJZSA-N |
