Rhodanine-3-acetic Acid - ≥98%(T) , CAS No.5718-83-2

CAS: 5718-83-2 Cat. No.: R160925 Molecular Weight: 191.22 Beilstein Registry Number: 149513 EC Number: 227-220-1 PubChem CID: 79793

GRADE & PURITY ≥98%(T)

Synonyms

Isoallolithocholate | Lactic amide | 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid | NSC 40450 | (4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid | 3-Thiazolidineacetic acid, 4-oxo-2-thioxo- | 4-Oxo-2-thioxo-3-thiazolidinylacetic acid, 95% | A

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Isoallolithocholate | Lactic amide | 2-(4-oxo-2-sulfanylidene-1, 3-thiazolidin-3-yl)acetic acid | NSC 40450 | (4-Oxo-2-thioxo-1, 3-thiazolidin-3-yl)acetic acid | 3-Thiazolidineacetic acid, 4-oxo-2-thioxo- | 4-Oxo-2-thioxo-3-thiazolidinylacetic acid, 95% | A

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504755420
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755420
• Canonical Smiles: C1C(=O)N(C(=S)S1)CC(=O)O
• IUPAC Name: 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
• InChIKey: JGRMXPSUZIYDRR-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
• Isomeric SMILES: C1C(=O)N(C(=S)S1)CC(=O)O
• WGK Germany: 3
• PubChem CID: 79793
• Molecular Weight: 191.22
• Beilstein: 149513

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: Thiazolidinethiones 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: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)

Discover Target: GSK3A

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Streptococcus mutans (2687 Activities)

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Mycobacterium avium (4587 Activities)

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Mycobacterium kansasii (6484 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Plasmodium falciparum (966862 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 145-149°C
• Molecular Weight: 191.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.971 Da
• Monoisotopic Mass: 190.971 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xue Lu, Yuanyuan Liu, Yaoyao Wei, Changle Meng, Jie Zhou, Yang Zhang, Nuan Dong, Hua Zhang, Wen Chen, Han Zhang.  (2025)  Black phosphorus quantum dots nanocomposite for fluorescence detection and modulation of β-amyloid protein.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2025.137011]