Timofibrate , CAS No.64179-54-0

CAS: 64179-54-0 Cat. No.: T1055200 Formula: C₁₄H₁₆ClNO₄S Molecular Weight: 329.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC(C)(C(=O)N1CSCC1C(=O)O)OC2=CC=C(C=C2)Cl

IUPAC Name

3-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid

InChIKey

QSNOWCXXECLALL-UHFFFAOYSA-N

INCHI

1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)

Molecular Weight

329.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Aryl chlorides Thiazolidines Tertiary carboxylic acid amides Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Thiazolidine - Carboxamide group - Azacycle - Carboxylic acid - Organoheterocyclic compound - Ether - Dialkylthioether - Monocarboxylic acid or derivatives - Hemithioaminal - Thioether - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 329.049 Da
• Monoisotopic Mass: 329.049 Da
• Topological Polar Surface Area: 92.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1