4-({[(5-bromo-2-furoyl)amino]carbothioyl}amino)-N-(1,3-thiazol-2-yl)benzenesulfonamide , CAS No.500201-76-3

CAS: 500201-76-3 Cat. No.: B965511 Molecular Weight: 487.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=S)NC(=O)C2=CC=C(O2)Br)S(=O)(=O)NC3=NC=CS3
• IUPAC Name: 5-bromo-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
• InChIKey: UQZJJKNCAYMPCG-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrN4O4S3/c16-12-6-5-11(24-12)13(21)19-14(25)18-9-1-3-10(4-2-9)27(22,23)20-15-17-7-8-26-15/h1-8H,(H,17,20)(H2,18,19,21,25)
• Molecular Weight: 487.400

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 Aryl bromides Thiazoles Aminosulfonyl compounds Heteroaromatic compounds Thioureas Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzenesulfonyl group - Furoic acid or derivatives - Aryl bromide - Aryl halide - Organosulfonic acid amide - Heteroaromatic compound - Azole - Furan - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Thiazole - Sulfonyl - Thiourea - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Oxacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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: 487.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 485.913 Da
• Monoisotopic Mass: 485.913 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 652.000
• 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