THN
Summary
| Name: | 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID |
| Synonyms: | HYDROLYZED CEPHALOTHIN |
| Formula: | C14 H14 N2 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 354.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-4H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(1R)-2-hydroxy-2-oxo-1-(2-thiophen-2-ylethanoylamino)ethyl]-5-methylidene-4H-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)Cc1sccc1)C2=NC(C(=C)\CS2)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H](NC(=O)Cc1sccc1)C2=N[C@H](C(O)=O)C(=C)CS2 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](NC(=O)Cc1sccc1)C2=N[CH](C(O)=O)C(=C)CS2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=C1CSC(=NC1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=C1CSC(=NC1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2 |
| InChI | InChI | 1.03 | InChI=1S/C14H14N2O5S2/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/h2-4,10-11H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | VBBNCGUNWSPHOY-QWRGUYRKSA-N |
