Ethyl 6-(4-fluorophenyl)-3-methylimidazo[2,1-B]thiazole-2-carboxylate , CAS No.914204-71-0

CAS: 914204-71-0 Cat. No.: E998150 PubChem CID: 19224540

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N2C=C(N=C2S1)C3=CC=C(C=C3)F)C
• IUPAC Name: ethyl 6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
• InChIKey: FISYLNMOJDBTSO-UHFFFAOYSA-N
• INCHI: 1S/C15H13FN2O2S/c1-3-20-14(19)13-9(2)18-8-12(17-15(18)21-13)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N2C=C(N=C2S1)C3=CC=C(C=C3)F)C
• Alternate CAS: 914204-71-0
• PubChem CID: 19224540

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: Thiazolecarboxylic acids and derivatives Imidazothiazoles Fluorobenzenes N-substituted imidazoles Aryl fluorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazothiazole - Thiazolecarboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen 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: 304.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 304.068 Da
• Monoisotopic Mass: 304.068 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 390.000
• 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