3-[(1,3-Benzoxazol-2-ylthio)methyl]benzoic acid , CAS No.915880-65-8

CAS: 915880-65-8 Cat. No.: B1026198 PubChem CID: 6462819

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=CC=C3)C(=O)O
• IUPAC Name: 3-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoic acid
• InChIKey: WOXNQRUDMFQBRT-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO3S/c17-14(18)11-5-3-4-10(8-11)9-20-15-16-12-6-1-2-7-13(12)19-15/h1-8H,9H2,(H,17,18)
• Isómeros SMILES: C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=CC=C3)C(=O)O
• PubChem CID: 6462819

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzoic acids Benzoyl derivatives Alkylarylthioethers Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Benzoxazole - Aryl thioether - Benzoyl - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 285.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 285.046 Da
• Monoisotopic Mass: 285.046 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 352.000
• 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