A1CLX
Summary
| Name: | (2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid |
| Formula: | C13 H11 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 245.297 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-(1,3-benzothiazol-6-yl)cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C=1CCCC=1c1ccc2ncsc2c1 |
| InChI | InChI | 1.06 | InChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7H,1-3H2,(H,15,16) |
| InChIKey | InChI | 1.06 | NQZZAIZKLNOIOU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(CCC1)c2ccc3ncsc3c2 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(CCC1)c2ccc3ncsc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2 |
