NCF
Summary
| Name: | (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6-DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID |
| Synonyms: | NITROCEFIN, open form without dinitrophenyl-ethenyl group (2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C13 H14 N2 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 342.391 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1R)-2-oxo-1-{[(thiophen-2-yl)acetyl]amino}ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(1~{R})-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S1CCC(C(O)=O)=NC1C(C=O)NC(=O)Cc2cccs2 |
| InChI | InChI | 1.03 | InChI=1S/C13H14N2O5S2/c16-9(6-7-2-1-4-21-7)15-10(13(19)20)11-14-8(12(17)18)3-5-22-11/h1-2,4,10-11H,3,5-6H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | LNPNJPUNJYVKHH-WDEREUQCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCCC(=N2)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCCC(=N2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CC(=O)N[C@@H]([C@@H]2N=C(CCS2)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CC(=O)NC(C2N=C(CCS2)C(=O)O)C(=O)O |
