N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-oxo-2H-chromene-3-carboxamide , CAS No.578751-68-5

CAS: 578751-68-5 Cat. No.: N937204 Molecular Weight: 347.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=C(C=C3)SC(F)F
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-oxochromene-3-carboxamide
• InChIKey: QUGFHLZHHYZDKR-UHFFFAOYSA-N
• INCHI: 1S/C17H11F2NO3S/c18-17(19)24-12-7-5-11(6-8-12)20-15(21)13-9-10-3-1-2-4-14(10)23-16(13)22/h1-9,17H,(H,20,21)
• Molecular Weight: 347.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Thiophenol ethers Pyranones and derivatives Alkylarylthioethers Heteroaromatic compounds Secondary carboxylic acid amides Lactones Sulfenyl compounds Oxacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - 1-benzopyran - Aryl thioether - Thiophenol ether - Pyranone - Alkylarylthioether - Pyran - Heteroaromatic compound - Carboxamide group - Lactone - Secondary carboxylic acid amide - Organoheterocyclic compound - Thioether - Oxacycle - Sulfenyl compound - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxygen compound - Organopnictogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 347.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 347.043 Da
• Monoisotopic Mass: 347.043 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• 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