2-(3-nitrophenyl)-2,3-dihydro-4H-[1,3]thiazino[3,2-a]benzimidazol-4-one , CAS No.326007-51-6

CAS: 326007-51-6 Cat. No.: N935856 Molecular Weight: 325.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(SC2=NC3=CC=CC=C3N2C1=O)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 2-(3-nitrophenyl)-2,3-dihydro-[1,3]thiazino[3,2-a]benzimidazol-4-one
• InChIKey: ZQRMBNJTHJWGOB-UHFFFAOYSA-N
• INCHI: 1S/C16H11N3O3S/c20-15-9-14(10-4-3-5-11(8-10)19(21)22)23-16-17-12-6-1-2-7-13(12)18(15)16/h1-8,14H,9H2
• Molecular Weight: 325.300

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: Nitrobenzenes Nitroaromatic compounds N-acylimidazoles Alkylarylthioethers Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Nitrobenzene - Aryl thioether - Nitroaromatic compound - N-acylimidazole - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Thioether - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - 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: 325.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 325.052 Da
• Monoisotopic Mass: 325.052 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 497.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1