2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-3-carbaldehyde - ≥97% , CAS No.820245-76-9

CAS: 820245-76-9 Cat. No.: F958356 Molecular Weight: 296.32 PubChem CID: 2759084

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N3C(=C(N=C3S2)C4=CC=C(C=C4)F)C=O
• IUPAC Name: 2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
• InChIKey: OWVCGYHLJVQCFV-UHFFFAOYSA-N
• INCHI: 1S/C16H9FN2OS/c17-11-7-5-10(6-8-11)15-13(9-20)19-12-3-1-2-4-14(12)21-16(19)18-15/h1-9H
• Isomeric SMILES: C1=CC=C2C(=C1)N3C(=C(N=C3S2)C4=CC=C(C=C4)F)C=O
• PubChem CID: 2759084
• Molecular Weight: 296.32

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: Benzothiazoles Fluorobenzenes Carbonylimidazoles Aryl-aldehydes N-substituted imidazoles Aryl fluorides Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylimidazole - 5-phenylimidazole - 1,3-benzothiazole - Imidazole-4-carbonyl group - Fluorobenzene - Aryl-aldehyde - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Thiazole - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organofluoride - 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: 296.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 296.042 Da
• Monoisotopic Mass: 296.042 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 402.000
• 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