5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid , CAS No.41504-19-2

CAS: 41504-19-2 Cat. No.: M1256778 Molecular Weight: 338.4 EC Number: 255-416-7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN\1C2=CC=CC=C2S/C1=C/3\C(=O)N(C(=S)S3)CC(=O)O
• IUPAC Name: 2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• InChIKey: RPTCCZCUFYQVQQ-ZRDIBKRKSA-N
• INCHI: 1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+
• Molecular Weight: 338.4

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: Benzothiazoles Aryl thioethers Vinylogous thioesters Thiazolidinethiones Benzenoids Vinylogous amides Thiazoles Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzo-thiazole - 1,2-benzothiazole - 1,3-benzothiazole - Aryl thioether - Thiazolidinethione - Benzenoid - Vinylogous thioester - Cyclic dithiocarbamic acid ester - Thiazole - Thiazolidine - Vinylogous amide - Dithiocarbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 338.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 337.985 Da
• Monoisotopic Mass: 337.985 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 549.000
• 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