2-(5-Ethoxy-1H-benzoimidazol-2-ylsulfanyl)-N-isopropyl-N-phenyl-acetamide , CAS No.326878-87-9

CAS: 326878-87-9 Cat. No.: E958902 Molecular Weight: 369.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC2=C(C=C1)N=C(N2)SCC(=O)N(C3=CC=CC=C3)C(C)C
• IUPAC Name: 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
• InChIKey: RIZRGTUDEAYKBT-UHFFFAOYSA-N
• INCHI: 1S/C20H23N3O2S/c1-4-25-16-10-11-17-18(12-16)22-20(21-17)26-13-19(24)23(14(2)3)15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,21,22)
• Molecular Weight: 369.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Anilides Alkylarylthioethers Alkyl aryl ethers Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Anilide - Aryl thioether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Thioether - Azacycle - Ether - Carboxylic acid derivative - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 369.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 369.151 Da
• Monoisotopic Mass: 369.151 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 456.000
• 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