Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(N3C=CSC3=N2)SC4=CC=C(C=C4)Cl
• IUPAC Name: 5-(4-chlorophenyl)sulfanyl-6-phenylimidazo[2,1-b][1,3]thiazole
• InChIKey: CRTHDAUSIDUEFA-UHFFFAOYSA-N
• INCHI: 1S/C17H11ClN2S2/c18-13-6-8-14(9-7-13)22-16-15(12-4-2-1-3-5-12)19-17-20(16)10-11-21-17/h1-11H
• Molecular Weight: 342.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Diarylthioethers Thiophenol ethers Imidazothiazoles Chlorobenzenes N-substituted imidazoles Aryl chlorides Thiazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Diarylthioether - Aryl thioether - Imidazothiazole - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - N-substituted imidazole - Thiazole - Heteroaromatic compound - Sulfenyl compound - Azacycle - Thioether - Organosulfur compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 342.900 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 342.005 Da
• Monoisotopic Mass: 342.005 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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