| Canonical Smiles | C1=CC=C(C=C1)NC2=NC(=CS2)C(=O)O |
|---|---|
| IUPAC Name | 2-anilino-1,3-thiazole-4-carboxylic acid |
| InChIKey | NFVZOGAQSIUAJP-UHFFFAOYSA-N |
| INCHI | 1S/C10H8N2O2S/c13-9(14)8-6-15-10(12-8)11-7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14) |
| Isomeric SMILES | C1=CC=C(C=C1)NC2=NC(=CS2)C(=O)O |
| PubChem CID | 2760358 |
| Molecular Weight | 220.25 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolecarboxylic acids and derivatives |
| Alternative Parents | Aniline and substituted anilines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Thiazolecarboxylic acid or derivatives - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - 1,3-thiazol-2-amine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof). |
| External Descriptors | Not available |
| Melt Point(°C) | 278-280° |
|---|---|
| Molecular Weight | 220.250 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 220.031 Da |
| Monoisotopic Mass | 220.031 Da |
| Topological Polar Surface Area | 90.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 231.000 |
| 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 |
