2-{[2-(2,4-Dichloro-5-isopropoxyanilino)-2-oxoethyl]sulfanyl}acetic acid , CAS No.339014-90-3

CAS: 339014-90-3 Cat. No.: D951034 Molecular Weight: 352.24 PubChem CID: 1484174

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)OC1=C(C=C(C(=C1)NC(=O)CSCC(=O)O)Cl)Cl
• IUPAC Name: 2-[2-(2,4-dichloro-5-propan-2-yloxyanilino)-2-oxoethyl]sulfanylacetic acid
• InChIKey: CALWKTUYYWARJO-UHFFFAOYSA-N
• INCHI: 1S/C13H15Cl2NO4S/c1-7(2)20-11-4-10(8(14)3-9(11)15)16-12(17)5-21-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
• Isomeric SMILES: CC(C)OC1=C(C=C(C(=C1)NC(=O)CSCC(=O)O)Cl)Cl
• PubChem CID: 1484174
• Molecular Weight: 352.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Dichlorobenzenes N-arylamides Phenol ethers Phenoxy compounds Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Sulfenyl compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Phenoxy compound - 1,3-dichlorobenzene - N-arylamide - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Dialkylthioether - Ether - Sulfenyl compound - Monocarboxylic acid or derivatives - Thioether - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 352.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 351.01 Da
• Monoisotopic Mass: 351.01 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 370.000
• 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