PX5
Summary
| Name: | 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one |
| Synonyms: | 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone |
| Formula: | C13 H9 N O2 S |
| Formal charge: | 0 |
| Formula weight: | 243.281 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one |
| OpenEye OEToolkits | 1.7.0 | 4-(1,3-benzothiazol-2-yl)-4-hydroxy-cyclohexa-2,5-dien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3C=CC(O)(c1nc2ccccc2s1)C=C3 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC1(C=CC(=O)C=C1)c2sc3ccccc3n2 |
| SMILES | CACTVS | 3.370 | OC1(C=CC(=O)C=C1)c2sc3ccccc3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O |
| InChI | InChI | 1.03 | InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H |
| InChIKey | InChI | 1.03 | SDYBYKXWYDVVKP-UHFFFAOYSA-N |
