17O
Summary
| Name: | (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid |
| Formula: | C12 H11 N3 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 309.364 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 7-(4,6-dihydropyrazolo[1,5-c][1,3]thiazol-2-yl)-6-methanoyl-4,7-dihydro-1,4-thiazepine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O |
| InChI | InChI | 1.03 | InChI=1S/C12H11N3O3S2/c16-3-7-2-13-10(12(17)18)5-20-11(7)9-1-8-4-19-6-15(8)14-9/h1-3,5,11,13H,4,6H2,(H,17,18)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | BBUNPRSRYKGFTQ-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n2 |
| SMILES | CACTVS | 3.370 | OC(=O)C1=CS[CH](C(=CN1)C=O)c2cc3CSCn3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2 |
