4-Chlorophenyl 5-nitroimidazo[2,1-b][1,3]thiazol-6-yl sulfide , CAS No.343376-00-1

CAS: 343376-00-1 Cat. No.: C957887 Molecular Weight: 311.77 PubChem CID: 1482508

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1SC2=C(N3C=CSC3=N2)[N+](=O)[O-])Cl
• IUPAC Name: 6-(4-chlorophenyl)sulfanyl-5-nitroimidazo[2,1-b][1,3]thiazole
• InChIKey: XAVNXZVCVYPNIY-UHFFFAOYSA-N
• INCHI: 1S/C11H6ClN3O2S2/c12-7-1-3-8(4-2-7)19-9-10(15(16)17)14-5-6-18-11(14)13-9/h1-6H
• Isomeric SMILES: C1=CC(=CC=C1SC2=C(N3C=CSC3=N2)[N+](=O)[O-])Cl
• PubChem CID: 1482508
• Molecular Weight: 311.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Nitroimidazoles Nitroaromatic compounds Imidazothiazoles Chlorobenzenes Aryl chlorides N-substituted imidazoles Thiazoles Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diarylthioether - Imidazothiazole - Nitroimidazole - Thiophenol ether - Nitroaromatic compound - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Imidazole - Thiazole - Organic nitro compound - C-nitro compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic oxoazanium - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 311.800 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 310.959 Da
• Monoisotopic Mass: 310.959 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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