(E)-4-(4-oxo-5-(pyridin-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanoic acid , CAS No.315692-28-5

CAS: 315692-28-5 Cat. No.: E1223979 Molecular Weight: 308.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)/C=C/2\C(=O)N(C(=S)S2)CCCC(=O)O
• IUPAC Name: 4-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• InChIKey: ZQCNGSIDJSWKHF-CSKARUKUSA-N
• INCHI: 1S/C13H12N2O3S2/c16-11(17)5-3-7-15-12(18)10(20-13(15)19)8-9-4-1-2-6-14-9/h1-2,4,6,8H,3,5,7H2,(H,16,17)/b10-8+
• Molecular Weight: 308.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Thiazolidinethiones Heteroaromatic compounds Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Heteroaromatic compound - Dithiocarbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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: 308.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 308.029 Da
• Monoisotopic Mass: 308.029 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 451.000
• 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