N-(4-hydroxyphenyl)-1-oxo-1H-isothiochromene-3-carboxamide , CAS No.622352-58-3

CAS: 622352-58-3 Cat. No.: N965032 Peso molecular: 297.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=C(SC2=O)C(=O)NC3=CC=C(C=C3)O
• IUPAC Name: N-(4-hydroxyphenyl)-1-oxoisothiochromene-3-carboxamide
• InChIKey: KJQLEEQCBCIIHS-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO3S/c18-12-7-5-11(6-8-12)17-15(19)14-9-10-3-1-2-4-13(10)16(20)21-14/h1-9,18H,(H,17,19)
• Peso molecular: 297.300

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: Isothiochromenes 2-benzothiopyrans 2-heteroaryl carboxamides 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Carbothioic S-lactones Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Isothiochromene - 2-benzothiopyran - Benzothiopyran - 2-heteroaryl carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Heteroaromatic compound - Carbothioic s-lactone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 297.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 297.046 Da
• Monoisotopic Mass: 297.046 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 454.000
• 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