GRADE & PURITY ≥98%

Synonyms

Rodanin-3-propionic acid | 3-Thiazolidinepropanoicacid,4-oxo-2-thioxo- | 93M09WW4RU | DS-13205 | RP-62955 | BRN 1075880 | DTXSID10220494 | SY050584 | Fosamprenavir calcium [USAN] | 3-Thiazolidinepropionic acid, 4-oxo-2-thioxo- | NSC97091 | NSC-97091 | 3-(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Rodanin-3-propionic acid | 3-Thiazolidinepropanoicacid, 4-oxo-2-thioxo- | 93M09WW4RU | DS-13205 | RP-62955 | BRN 1075880 | DTXSID10220494 | SY050584 | Fosamprenavir calcium [USAN] | 3-Thiazolidinepropionic acid, 4-oxo-2-thioxo- | NSC97091 | NSC-97091 | 3-(

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185975
• Canonical Smiles: C1C(=O)N(C(=S)S1)CCC(=O)O
• IUPAC Name: 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
• InChIKey: SWAHCTPCIUXXTQ-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
• Isomeric SMILES: C1C(=O)N(C(=S)S1)CCC(=O)O
• RTECS: XJ6094060
• PubChem CID: 81492
• Molecular Weight: 205.25
• Reaxy-Rn: 1075880

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Thiazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Thiazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolidinethiones
• Alternative Parents: 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: Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone group.
• 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

• Melt Point(°C): 158.0—162.0 °C
• Molecular Weight: 205.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.987 Da
• Monoisotopic Mass: 204.987 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 241.000
• 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. Wenqingqing Kang, Henry H. Y. Tong, Shu Li.  (2025)  Discovery of Potential Tyrosinase Inhibitors via Machine Learning and Molecular Docking with Experimental Validation of Activity and Skin Permeation.  ACS Omega,      [PMID:40918329] [10.1021/acsomega.5c04807]