(3-Chloro-2-thienyl)[3-(2,6-dichlorophenyl)-4-isoxazolyl]methanone , CAS No.339012-84-9

CAS: 339012-84-9 Cat. No.: C1244771 Molecular Weight: 358.63 PubChem CID: 1484056

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)C2=NOC=C2C(=O)C3=C(C=CS3)Cl)Cl
• IUPAC Name: (3-chlorothiophen-2-yl)-[3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methanone
• InChIKey: XHIJIPOZEBNRPS-UHFFFAOYSA-N
• INCHI: 1S/C14H6Cl3NO2S/c15-8-2-1-3-9(16)11(8)12-7(6-20-18-12)13(19)14-10(17)4-5-21-14/h1-6H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C2=NOC=C2C(=O)C3=C(C=CS3)Cl)Cl
• PubChem CID: 1484056
• Molecular Weight: 358.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids and derivatives
• Alternative Parents: Dichlorobenzenes Aryl ketones Aryl chlorides Vinylogous halides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl ketone - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Vinylogous halide - Isoxazole - Ketone - Oxacycle - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
• 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: 358.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 356.918 Da
• Monoisotopic Mass: 356.918 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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