| Canonical Smiles | C1=CC=C2C(=C1)N=C(S2)C3=C(C=C(C=C3)N)O |
|---|---|
| IUPAC Name | 5-amino-2-(1,3-benzothiazol-2-yl)phenol |
| InChIKey | PJHQPFRPACFPPM-UHFFFAOYSA-N |
| INCHI | 1S/C13H10N2OS/c14-8-5-6-9(11(16)7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2 |
| Isomeric SMILES | C1=CC=C2C(=C1)N=C(S2)C3=C(C=C(C=C3)N)O |
| PubChem CID | 721102 |
| Molecular Weight | 242.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Aminophenol - M-aminophenol - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Primary amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
| Molecular Weight | 242.300 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 242.051 Da |
| Monoisotopic Mass | 242.051 Da |
| Topological Polar Surface Area | 87.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 276.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
