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| Canonical Smiles | CN(C1=CC=CC=C1)C2=NC(=CS2)C(=O)O |
|---|---|
| IUPAC Name | 2-(N-methylanilino)-1,3-thiazole-4-carboxylic acid |
| InChIKey | PGNOYARCOJMDDM-UHFFFAOYSA-N |
| INCHI | 1S/C11H10N2O2S/c1-13(8-5-3-2-4-6-8)11-12-9(7-16-11)10(14)15/h2-7H,1H3,(H,14,15) |
| Molecular Weight | 234.28 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Alkyldiarylamines |
| Alternative Parents | Thiazolecarboxylic acids and derivatives Aniline and substituted anilines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyldiarylamine - Thiazolecarboxylic acid or derivatives - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Thiazole - Heteroaromatic compound - Azole - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
| External Descriptors | Not available |
| Molecular Weight | 234.280 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 234.046 Da |
| Monoisotopic Mass | 234.046 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 256.000 |
| 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 |