CED
Summary
| Name: | 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID |
| Synonyms: | DEGRADED CEPHALORIDINE, open form |
| Formula: | C14 H16 N2 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 340.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-5-methyl-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (2R)-5-methyl-2-[(1R)-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC(NC(=O)Cc1sccc1)C2SCC(=C(C(=O)O)N2)C |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13,16H,5,7H2,1H3,(H,15,18)(H,19,20)/t10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | SFVACKBZMIZHCK-ZWNOBZJWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O |
