ZS5
Summary
| Name: | (3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid |
| Formula: | C13 H13 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 263.312 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{R},7~{a}~{R})-5-oxidanylidene-7~{a}-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1 |
| InChIKey | InChI | 1.06 | MYHDKADJYJOFCW-GXFFZTMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CS[C]2(CCC(=O)N12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@]23CCC(=O)N2[C@@H](CS3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C23CCC(=O)N2C(CS3)C(=O)O |
