KCP
Summary
| Name: | 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID |
| Synonyms: | HYDROLYZED CEPHALOTHIN |
| Formula: | C14 H16 N2 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 356.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C(N[C@@H](SC1)[C@H](NC(=O)Cc2sccc2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(N[C@@H](SC1)[C@@H](C(=O)O)NC(=O)Cc2cccs2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2cccs2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | JRYZEMHNDUZNMI-RYUDHWBXSA-N |
