(5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione , CAS No.377769-59-0

CAS: 377769-59-0 Cat. No.: E984603 Molecular Weight: 249.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)/C=C/2\C(=O)N(C(=O)S2)CCN
• IUPAC Name: (5E)-3-(2-aminoethyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
• InChIKey: QLRQPVDPLMBXJA-RMKNXTFCSA-N
• INCHI: 1S/C11H11N3O2S/c12-3-5-14-10(15)9(17-11(14)16)6-8-2-1-4-13-7-8/h1-2,4,6-7H,3,5,12H2/b9-6+
• Molecular Weight: 249.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines
        • Level5 Thiazolidinones
          • Level6 Thiazolidinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Thiazolidinones
• Direct Parent: Thiazolidinediones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolidinedione - Pyridine - Dicarboximide - Heteroaromatic compound - Amino acid or derivatives - Thiocarbamic acid derivative - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
• 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: 249.290 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.057 Da
• Monoisotopic Mass: 249.057 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 357.000
• 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