(5-Anilino-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid , CAS No.1009603-84-2

CAS: 1009603-84-2 Cat. No.: A1333443 PubChem CID: 2771083

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2C(=O)N(C(=O)S2)CC(=O)O
• IUPAC Name: 2-(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)acetic acid
• InChIKey: TXUWWXHCSHTZLG-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O4S/c14-8(15)6-13-10(16)9(18-11(13)17)12-7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)NC2C(=O)N(C(=O)S2)CC(=O)O
• PubChem CID: 2771083

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Alpha amino acids and derivatives Phenylalkylamines Aniline and substituted anilines Thiazolidinediones Secondary alkylarylamines Dicarboximides Thiocarbamic acid derivatives Amino acids Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid or derivatives - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Thiazolidinedione - Monocyclic benzene moiety - Benzenoid - Dicarboximide - Thiazolidine - Amino acid or derivatives - Amino acid - Thiocarbamic acid derivative - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 266.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 266.036 Da
• Monoisotopic Mass: 266.036 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 368.000
• 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