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 |