2-(4-chlorophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide , CAS No.361471-10-5

CAS: 361471-10-5 Cat. No.: C928225 Molecular Weight: 362.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CSC(=N2)NC(=O)COC3=CC=C(C=C3)Cl)F
• IUPAC Name: 2-(4-chlorophenoxy)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• InChIKey: IRHIFNSLURGXRU-UHFFFAOYSA-N
• INCHI: 1S/C17H12ClFN2O2S/c18-12-3-7-14(8-4-12)23-9-16(22)21-17-20-15(10-24-17)11-1-5-13(19)6-2-11/h1-8,10H,9H2,(H,20,21,22)
• Molecular Weight: 362.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds N-arylamides 2,4-disubstituted thiazoles Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organic oxides Organochlorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - N-arylamide - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Fluorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 362.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 362.029 Da
• Monoisotopic Mass: 362.029 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 415.000
• 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