2-(2-imidazo[1,2-a]pyridinylmethylthio)-6-nitro-1H-benzimidazole , CAS No.328016-66-6

CAS: 328016-66-6 Cat. No.: I981350 Molecular Weight: 325.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=NC(=CN2C=C1)CSC3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
• InChIKey: QPWFHSJJINRLMW-UHFFFAOYSA-N
• INCHI: 1S/C15H11N5O2S/c21-20(22)11-4-5-12-13(7-11)18-15(17-12)23-9-10-8-19-6-2-1-3-14(19)16-10/h1-8H,9H2,(H,17,18)
• Molecular Weight: 325.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Benzimidazoles Imidazo[1,2-a]pyridines Nitroaromatic compounds Alkylarylthioethers Pyridines and derivatives Benzenoids N-substituted imidazoles Heteroaromatic compounds Organic oxoazanium compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Imidazo[1,2-a]pyridine - Imidazopyridine - Aryl thioether - Nitroaromatic compound - Alkylarylthioether - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Thioether - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 325.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 325.063 Da
• Monoisotopic Mass: 325.063 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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