| Sonrisas canónicas | COC(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 |
|---|---|
| IUPAC Name | methyl 4-(1,3-benzothiazol-2-yl)benzoate |
| InChIKey | MYUMLXZWCCZJLK-UHFFFAOYSA-N |
| INCHI | 1S/C15H11NO2S/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-9H,1H3 |
| Isómeros SMILES | COC(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2 |
| PubChem CID | 7174175 |
| Peso molecular | 269.32 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzothiazoles Benzoyl derivatives Thiazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoate ester - 1,3-benzothiazole - Benzoyl - Azole - Thiazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Peso molecular | 269.300 g/mol |
|---|---|
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 269.051 Da |
| Monoisotopic Mass | 269.051 Da |
| Topological Polar Surface Area | 67.400 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 328.000 |
| 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 |
