(Z)-2-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid , CAS No.300378-04-5

CAS: 300378-04-5 Cat. No.: Z1273236 Molecular Weight: 442.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC=CC=C3C(=O)O
• IUPAC Name: 2-[3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• InChIKey: DAVLRJLYBUZYPN-ATVHPVEESA-N
• INCHI: 1S/C21H18N2O5S2/c1-28-14-8-6-13(7-9-14)12-17-19(25)23(21(29)30-17)11-10-18(24)22-16-5-3-2-4-15(16)20(26)27/h2-9,12H,10-11H2,1H3,(H,22,24)(H,26,27)/b17-12-
• Molecular Weight: 442.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Beta amino acids and derivatives Anilides Benzoic acids Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Thiazolidinethiones Vinylogous amides Cyclic dithiocarbamic acid esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Beta amino acid or derivatives - Benzoic acid - Anilide - Phenoxy compound - Anisole - Benzoyl - N-arylamide - Methoxybenzene - Phenol ether - Alkyl aryl ether - Thiazolidinethione - Thiazolidine - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 442.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 442.066 Da
• Monoisotopic Mass: 442.066 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 718.000
• 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