(5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid , CAS No.178881-05-5

CAS: 178881-05-5 Cat. No.: B1273154 Molecular Weight: 263.27 PubChem CID: 1201050

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=C2C(=O)N(C(=O)S2)CC(=O)O
• IUPAC Name: 2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
• InChIKey: OVNYSPGLDGPDIU-TWGQIWQCSA-N
• INCHI: 1S/C12H9NO4S/c14-10(15)7-13-11(16)9(18-12(13)17)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15)/b9-6-
• Isomeric SMILES: C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)O
• PubChem CID: 1201050
• Molecular Weight: 263.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Thiazolidinediones Benzene and substituted derivatives Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Thiazolidinedione - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Thiazolidine - Thiocarbamic acid derivative - Carbonic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 263.270 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 263.025 Da
• Monoisotopic Mass: 263.025 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 412.000
• 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