(Z)-2-(4-Chlorophenyl)-5-(4-methoxybenzylidene)-5H-thiazol-4-one , CAS No.1272519-89-7

CAS: 1272519-89-7 Cat. No.: Z1008929 PubChem CID: 46898079

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C=C2C(=O)N=C(S2)C3=CC=C(C=C3)Cl
• IUPAC Name: (5Z)-2-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
• InChIKey: BYPSEBXZQCBFIP-GDNBJRDFSA-N
• INCHI: 1S/C17H12ClNO2S/c1-21-14-8-2-11(3-9-14)10-15-16(20)19-17(22-15)12-4-6-13(18)7-5-12/h2-10H,1H3/b15-10-
• Isomeric SMILES: COC1=CC=C(C=C1)/C=C\2/C(=O)N=C(S2)C3=CC=C(C=C3)Cl
• Alternate CAS: 1272519-89-7
• PubChem CID: 46898079

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Thiazolines N-acylimines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Meta-thiazoline - N-acylimine - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 329.800 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.028 Da
• Monoisotopic Mass: 329.028 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 475.000
• 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