2-(5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid

• ChemBase ID: 121827
• Molecular Formular: C5H5NO3S2
• Molecular Mass: 191.2281
• Monoisotopic Mass: 190.97108503
• SMILES: C1(=S)SC(=O)CN1CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(=O)SC1=S
• InChI: InChI=1S/C5H5NO3S2/c7-3(8)1-6-2-4(9)11-5(6)10/h1-2H2,(H,7,8)
• InChIKey: FUXHDURVUSMDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
• IUPAC Traditional name: (5-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
• Synonyms: 2-(5-oxo-2-thioxothiazolidin-3-yl)acetic acid

Database IDs

• PubChem SID: 162216180
• PubChem CID: 1390528

CALCULATED PROPERTIES

• Acid pKa: 3.5398772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6395409
• LogD (pH = 7.4): -3.0493238
• Log P: 0.31376472
• Molar Refractivity: 44.5118 cm^3
• Polarizability: 17.58115 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true