QZH
Summary
| Name: | (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid |
| Formula: | C12 H17 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 303.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | BOALIGCXNFYTIN-MSZSNGJQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O |
