A1CMB
Summary
| Name: | (2P)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid |
| Formula: | C13 H12 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 260.312 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2P)-2-(2-amino-1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(2-azanyl-1,3-benzothiazol-6-yl)cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C=1CCCC=1c1ccc2nc(N)sc2c1 |
| InChI | InChI | 1.06 | InChI=1S/C13H12N2O2S/c14-13-15-10-5-4-7(6-11(10)18-13)8-2-1-3-9(8)12(16)17/h4-6H,1-3H2,(H2,14,15)(H,16,17) |
| InChIKey | InChI | 1.06 | IPMICPPBBYOIDS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O |
| SMILES | CACTVS | 3.385 | Nc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C3=C(CCC3)C(=O)O)sc(n2)N |
