| Sonrisas canónicas | C1=CC2=C(C=C1Br)N=C(S2)C=O |
|---|---|
| IUPAC Name | 5-bromo-1,3-benzothiazole-2-carbaldehyde |
| InChIKey | NQPMLGVPEPOVRW-UHFFFAOYSA-N |
| INCHI | 1S/C8H4BrNOS/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-4H |
| Isómeros SMILES | C1=CC2=C(C=C1Br)N=C(S2)C=O |
| PubChem CID | 45480513 |
| Peso molecular | 242.1 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | Aryl-aldehydes Benzenoids Aryl bromides Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Aryl-aldehyde - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Aromatic heteropolycyclic compound |
| Descripción | 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 |
| Peso molecular | 242.090 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 240.92 Da |
| Monoisotopic Mass | 240.92 Da |
| Topological Polar Surface Area | 58.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 190.000 |
| 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 |
