(E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)-3-buten-2-one , CAS No.672950-34-4

CAS: 672950-34-4 Cat. No.: E935232 Molecular Weight: 238.64 PubChem CID: 5912012

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CSC(=N1)NC=CC(=O)C(F)(F)Cl
• IUPAC Name: (E)-1-chloro-1,1-difluoro-4-(1,3-thiazol-2-ylamino)but-3-en-2-one
• InChIKey: DKODNMFESUOUME-OWOJBTEDSA-N
• INCHI: 1S/C7H5ClF2N2OS/c8-7(9,10)5(13)1-2-11-6-12-3-4-14-6/h1-4H,(H,11,12)/b2-1+
• Isomeric SMILES: C1=CSC(=N1)N/C=C/C(=O)C(F)(F)Cl
• PubChem CID: 5912012
• Molecular Weight: 238.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Aminothiazoles
          • Level6 2-amino-1,3-thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Aminothiazoles
• Direct Parent: 2-amino-1,3-thiazoles
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Enones Alpha-chloroketones Acryloyl compounds Enamines Azacyclic compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3-thiazol-2-amine - Alpha-haloketone - Alpha-chloroketone - Acryloyl-group - Enone - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Enamine - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-amino-1,3-thiazoles. These are compounds containing a 1,3-thiazole ring substituted by an amine group at the 2-position.
• 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: 238.640 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 237.978 Da
• Monoisotopic Mass: 237.978 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1