Ethyl 3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate - ≥95% , CAS No.74416-91-4

CAS: 74416-91-4 Cat. No.: E1019704 Peso molecular: 286.400 Número EC: 138-704-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(N2C=C(N=C2S1)C3=CC=CC=C3)C
• IUPAC Name: ethyl 3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate
• InChIKey: DZWPVLJSEZJBDG-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O2S/c1-3-19-14(18)13-10(2)17-9-12(16-15(17)20-13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• Peso molecular: 286.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Thiazolecarboxylic acids and derivatives Imidazothiazoles N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazothiazole - Thiazolecarboxylic acid or derivatives - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiazole - Vinylogous amide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 286.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• 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: 360.000
• 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