(Z)-4-methyl-N-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide , CAS No.301222-92-4

CAS: 301222-92-4 Cat. No.: Z1241422 Molecular Weight: 404.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)NS(=O)(=O)C3=CC=C(C=C3)C
• IUPAC Name: 4-methyl-N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
• InChIKey: MOIOSXGCTISSAW-WJDWOHSUSA-N
• INCHI: 1S/C18H16N2O3S3/c1-12-3-7-14(8-4-12)11-16-17(21)20(18(24)25-16)19-26(22,23)15-9-5-13(2)6-10-15/h3-11,19H,1-2H3/b16-11-
• Molecular Weight: 404.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Thiazolidinethiones Sulfonohydrazides Hydrazinosulfonyl compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Sulfonohydrazide - Hydrazinosulfonyl compound - Thiazolidinethione - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiazolidine - Sulfonyl - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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: 404.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 404.032 Da
• Monoisotopic Mass: 404.032 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 683.000
• 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