(E)-4-((3-allyl-5-(3-methylbenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid , CAS No.303792-16-7

CAS: 303792-16-7 Cat. No.: E956313 Molecular Weight: 380.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)CC2C(=O)N(C(=NC3=CC=C(C=C3)C(=O)O)S2)CC=C
• IUPAC Name: 4-[[5-[(3-methylphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• InChIKey: FXKAWMNMNUOWAV-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O3S/c1-3-11-23-19(24)18(13-15-6-4-5-14(2)12-15)27-21(23)22-17-9-7-16(8-10-17)20(25)26/h3-10,12,18H,1,11,13H2,2H3,(H,25,26)
• Molecular Weight: 380.500

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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Toluenes Thiazolidines Isothioureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Toluene - Thiazolidine - Isothiourea - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: 380.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 380.119 Da
• Monoisotopic Mass: 380.119 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 598.000
• 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