1SU
Summary
| Name: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide |
| Formula: | C27 H18 F4 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 554.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[7-cyano-6-[4-fluoranyl-3-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5 |
| InChI | InChI | 1.03 | InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37) |
| InChIKey | InChI | 1.03 | OJFKUJDRGJSAQB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F |
| SMILES | CACTVS | 3.370 | Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 |
