[(5-{[(3-Fluorophenyl)amino]carbonyl}-1,3,4-thiadiazol-2-yl)methoxy]acetic acid , CAS No.1142202-81-0

CAS: 1142202-81-0 Cat. No.: F1014919 Peso molecular: 311.29 PubChem CID: 25220622

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)F)NC(=O)C2=NN=C(S2)COCC(=O)O
• IUPAC Name: 2-[[5-[(3-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methoxy]acetic acid
• InChIKey: CHDRUARJHSCLKB-UHFFFAOYSA-N
• INCHI: 1S/C12H10FN3O4S/c13-7-2-1-3-8(4-7)14-11(19)12-16-15-9(21-12)5-20-6-10(17)18/h1-4H,5-6H2,(H,14,19)(H,17,18)
• Isómeros SMILES: C1=CC(=CC(=C1)F)NC(=O)C2=NN=C(S2)COCC(=O)O
• PubChem CID: 25220622
• Peso molecular: 311.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 311.290 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 311.038 Da
• Monoisotopic Mass: 311.038 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 388.000
• 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