N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-dimethyl-2-oxo-5-benzimidazolesulfonamide , CAS No.701218-75-9

CAS: 701218-75-9 Cat. No.: N934210 Molecular Weight: 418.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC2=C(C=C1)N=C(S2)NS(=O)(=O)C3=CC4=C(C=C3)N(C(=O)N4C)C
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
• InChIKey: QTUHMOVIXHCTLH-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O4S2/c1-4-26-11-5-7-13-16(9-11)27-17(19-13)20-28(24,25)12-6-8-14-15(10-12)22(3)18(23)21(14)2/h5-10H,4H2,1-3H3,(H,19,20)
• Molecular Weight: 418.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzimidazoles Alkyl aryl ethers Organosulfonamides N-substituted imidazoles Benzenoids Thiazoles Heteroaromatic compounds Aminosulfonyl compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - 1,3-benzothiazole - Alkyl aryl ether - N-substituted imidazole - Organosulfonic acid amide - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Aminosulfonyl compound - Heteroaromatic compound - Urea - Ether - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 418.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 418.077 Da
• Monoisotopic Mass: 418.077 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 700.000
• 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