OIF
Summary
| Name: | 2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid |
| Formula: | C9 H8 N2 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 272.301 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | 2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethanesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)CC(=O)Nc1nc2ccccc2s1 |
| InChI | InChI | 1.03 | InChI=1S/C9H8N2O4S2/c12-8(5-17(13,14)15)11-9-10-6-3-1-2-4-7(6)16-9/h1-4H,5H2,(H,10,11,12)(H,13,14,15) |
| InChIKey | InChI | 1.03 | SYEABNIGTPGICH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)CC(=O)Nc1sc2ccccc2n1 |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)CC(=O)Nc1sc2ccccc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)NC(=O)CS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)NC(=O)CS(=O)(=O)O |
