A1JVE
Summary
| Name: | 1-[2-(5-bromanyl-7-fluoranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
| Synonyms: | 1-[2-(5-bromo-7-fluoro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetamido]-4,4-difluorocyclohexane-1-carboxylic acid |
| Formula: | C16 H14 Br F3 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 467.258 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[2-(5-bromanyl-7-fluoranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H14BrF3N2O4S/c17-8-5-9(18)12-10(6-8)22(14(26)27-12)7-11(23)21-15(13(24)25)1-3-16(19,20)4-2-15/h5-6H,1-4,7H2,(H,21,23)(H,24,25) |
| InChIKey | InChI | 1.06 | RZNJZKWDXMNJLJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)Sc3c(F)cc(Br)cc23 |
| SMILES | CACTVS | 3.385 | OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)Sc3c(F)cc(Br)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1N(C(=O)S2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O)F)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c2c1N(C(=O)S2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O)F)Br |
