(2-{[4-(Trifluoromethoxy)phenyl]amino}-1,3-thiazol-4-yl)acetic acid , CAS No.918793-32-5

CAS: 918793-32-5 Cat. No.: T1049022 PubChem CID: 33679335

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC2=NC(=CS2)CC(=O)O)OC(F)(F)F
• IUPAC Name: 2-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]acetic acid
• InChIKey: PYKOQDAEGOONQF-UHFFFAOYSA-N
• INCHI: 1S/C12H9F3N2O3S/c13-12(14,15)20-9-3-1-7(2-4-9)16-11-17-8(6-21-11)5-10(18)19/h1-4,6H,5H2,(H,16,17)(H,18,19)
• Isomeric SMILES: C1=CC(=CC=C1NC2=NC(=CS2)CC(=O)O)OC(F)(F)F
• PubChem CID: 33679335

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Trihalomethanes Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Secondary amines Hydrocarbon derivatives Carbonyl compounds Organofluorides Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Monocyclic benzene moiety - Thiazole - Azole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Trihalomethane - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Halomethane - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 318.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 318.029 Da
• Monoisotopic Mass: 318.029 Da
• Topological Polar Surface Area: 99.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 362.000
• 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