IFO
Summary
| Name: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid |
| Synonyms: | penicillin derivative (open form) |
| Formula: | C23 H24 F2 N2 O7 S |
| Formal charge: | 0 |
| Formula weight: | 510.508 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(~{Z})-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | YLWXTKUTNLREPM-LRJKXPEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@@H](N\C=C(NC(=O)COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O |
| SMILES | CACTVS | 3.385 | CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@H](C(=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc2ccccc2)S(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C(C=O)NC(=O)COc2ccccc2)S(=O)O |
