3,4-dichloro-N-(6-methyl-4-oxo-3,4-dihydro-2H-thiochromen-3-yl)benzenecarboxamide , CAS No.383146-49-4

CAS: 383146-49-4 Cat. No.: D1261562 Molecular Weight: 366.27 PubChem CID: 3743058

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)SCC(C2=O)NC(=O)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-(6-methyl-4-oxo-2,3-dihydrothiochromen-3-yl)benzamide
• InChIKey: FMLLEKBBEOZUAZ-UHFFFAOYSA-N
• INCHI: 1S/C17H13Cl2NO2S/c1-9-2-5-15-11(6-9)16(21)14(8-23-15)20-17(22)10-3-4-12(18)13(19)7-10/h2-7,14H,8H2,1H3,(H,20,22)
• Isomeric SMILES: CC1=CC2=C(C=C1)SCC(C2=O)NC(=O)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 3743058
• Molecular Weight: 366.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Thiochromanes 3-halobenzoic acids and derivatives 1-benzothiopyrans Benzamides Aryl alkyl ketones Dichlorobenzenes Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Thiopyrans Aryl chlorides Secondary carboxylic acid amides Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - 1-benzothiopyran - Benzothiopyran - Benzoyl - 1,2-dichlorobenzene - Aryl thioether - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Chlorobenzene - Halobenzene - Vinylogous thioester - Thiopyran - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Organoheterocyclic compound - Thioether - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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: 366.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 365.004 Da
• Monoisotopic Mass: 365.004 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 476.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1