Propenone, 1-(4-methyl-2-phenyl-5-thiazolyl)-3-dimethylamino- , CAS No.257862-98-9

CAS: 257862-98-9 Cat. No.: P935207 Molecular Weight: 272.37 PubChem CID: 5376566

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)C=CN(C)C
• IUPAC Name: (E)-3-(dimethylamino)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
• InChIKey: DHWFFTPILWMKHY-MDZDMXLPSA-N
• INCHI: 1S/C15H16N2OS/c1-11-14(13(18)9-10-17(2)3)19-15(16-11)12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+
• Isomeric SMILES: CC1=C(SC(=N1)C2=CC=CC=C2)C(=O)/C=C/N(C)C
• PubChem CID: 5376566
• Molecular Weight: 272.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Aryl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Enones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ketone - Enamine - Azacycle - Allylamine - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• 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: 272.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 272.098 Da
• Monoisotopic Mass: 272.098 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 337.000
• 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