6-(Trifluoromethyl)imidazo[2，1-b]thiazole-5-carbaldehyde - ≥98% , CAS No.564443-27-2

CAS: 564443-27-2 Cat. No.: I708870 Molecular Weight: 220.17 PubChem CID: 3760850

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CSC2=NC(=C(N21)C=O)C(F)(F)F
• IUPAC Name: 6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
• InChIKey: UZNYVYBQRNSEGZ-UHFFFAOYSA-N
• INCHI: 1S/C7H3F3N2OS/c8-7(9,10)5-4(3-13)12-1-2-14-6(12)11-5/h1-3H
• Isomeric SMILES: C1=CSC2=NC(=C(N21)C=O)C(F)(F)F
• Alternate CAS: 564443-27-2
• PubChem CID: 3760850
• Molecular Weight: 220.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazothiazoles
• Alternative Parents: Carbonylimidazoles Aryl-aldehydes N-substituted imidazoles Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazothiazole - Imidazole-4-carbonyl group - Aryl-aldehyde - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Thiazole - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazothiazoles. These are organic polycyclic compounds containing an imidazole ring fused to a thiazole ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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: 220.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 219.992 Da
• Monoisotopic Mass: 219.992 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• 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