4-{[(2-furoylamino)carbothioyl]amino}-N-(5-methyl-3-isoxazolyl)benzenesulfonamide , CAS No.350479-44-6

CAS: 350479-44-6 Cat. No.: F949099 Molecular Weight: 406.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CO3
• IUPAC Name: N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]furan-2-carboxamide
• InChIKey: LFUAZRPLZTTXKK-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4O5S2/c1-10-9-14(19-25-10)20-27(22,23)12-6-4-11(5-7-12)17-16(26)18-15(21)13-3-2-8-24-13/h2-9H,1H3,(H,19,20)(H2,17,18,21,26)
• Molecular Weight: 406.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Furoic acid and derivatives Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Isoxazoles Thioureas Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzenesulfonyl group - Furoic acid or derivatives - Organosulfonic acid amide - Imidolactam - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Isoxazole - Heteroaromatic compound - Furan - Thiourea - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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: 406.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 406.041 Da
• Monoisotopic Mass: 406.041 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 646.000
• 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