1-[6-(4-Methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]-1-ethanone , CAS No.860784-05-0

CAS: 860784-05-0 Cat. No.: M944549 Molecular Weight: 286.35 PubChem CID: 1482104

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC2=NC(=CN12)C3=CC=C(C=C3)OC)C(=O)C
• IUPAC Name: 1-[6-(4-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-2-yl]ethanone
• InChIKey: DPKVKLFDYJZWJI-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O2S/c1-9-14(10(2)18)20-15-16-13(8-17(9)15)11-4-6-12(19-3)7-5-11/h4-8H,1-3H3
• Isomeric SMILES: CC1=C(SC2=NC(=CN12)C3=CC=C(C=C3)OC)C(=O)C
• PubChem CID: 1482104
• Molecular Weight: 286.35

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: Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers N-substituted imidazoles Vinylogous amides Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Phenoxy compound - Anisole - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Thiazole - Heteroaromatic compound - Vinylogous amide - Ketone - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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: 286.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 286.078 Da
• Monoisotopic Mass: 286.078 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 371.000
• 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