(Z)-3-(4-hydroxyphenyl)-5-(4-methoxybenzylidene)-2-thioxothiazolidin-4-one , CAS No.303790-19-4

CAS: 303790-19-4 Cat. No.: Z1265192 Peso molecular: 343.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)C3=CC=C(C=C3)O
• IUPAC Name: (5Z)-3-(4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: SSRNFZVWAZNIOY-GDNBJRDFSA-N
• INCHI: 1S/C17H13NO3S2/c1-21-14-8-2-11(3-9-14)10-15-16(20)18(17(22)23-15)12-4-6-13(19)7-5-12/h2-10,19H,1H3/b15-10-
• Peso molecular: 343.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Thiazolidinethiones Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Thiazolidinethione - Thiazolidine - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative 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

Propiedades químicas y físicas

• Peso molecular: 343.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 343.034 Da
• Monoisotopic Mass: 343.034 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1