2-(1H-benzimidazol-2-ylsulfanyl)-N-naphthalen-1-ylacetamide , CAS No.86109-76-4

CAS: 86109-76-4 Cat. No.: H948933 Molecular Weight: 333.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2NC(=O)CSC3=NC4=CC=CC=C4N3
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-N-naphthalen-1-ylacetamide
• InChIKey: BWVFNEWIUGVZGE-UHFFFAOYSA-N
• INCHI: 1S/C19H15N3OS/c23-18(12-24-19-21-16-9-3-4-10-17(16)22-19)20-15-11-5-7-13-6-1-2-8-14(13)15/h1-11H,12H2,(H,20,23)(H,21,22)
• Molecular Weight: 333.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzimidazoles N-arylamides Alkylarylthioethers Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzimidazole - Aryl thioether - N-arylamide - Alkylarylthioether - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Thioether - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 333.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 333.094 Da
• Monoisotopic Mass: 333.094 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• 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