A1DOB
Summary
| Name: | (2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid |
| Formula: | C9 H7 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 209.222 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CN1c2ccccc2SC1=O |
| InChI | InChI | 1.06 | InChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12) |
| InChIKey | InChI | 1.06 | SXOCCTHWTPGZHT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN1C(=O)Sc2ccccc12 |
| SMILES | CACTVS | 3.385 | OC(=O)CN1C(=O)Sc2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)N(C(=O)S2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)N(C(=O)S2)CC(=O)O |
