N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]thiophene-2-sulfonamide , CAS No.518330-17-1

CAS: 518330-17-1 Cat. No.: N951068 Molecular Weight: 420.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(S2)SC3=C(C=CC(=C3)NS(=O)(=O)C4=CC=CS4)O
• IUPAC Name: N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxyphenyl]thiophene-2-sulfonamide
• InChIKey: CZMUKMGKQXFQOQ-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O3S4/c20-13-8-7-11(19-26(21,22)16-6-3-9-23-16)10-15(13)25-17-18-12-4-1-2-5-14(12)24-17/h1-10,19-20H
• Molecular Weight: 420.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Sulfanilides Benzothiazoles Thiophenol ethers 1-hydroxy-2-unsubstituted benzenoids Organosulfonamides Thiophenes Thiazoles Aminosulfonyl compounds Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Sulfanilide - 1,3-benzothiazole - Thiophenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Azole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Thiophene - Aminosulfonyl compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 420.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 419.973 Da
• Monoisotopic Mass: 419.973 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 585.000
• 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