3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase ID: 228782
• Molecular Formular: C11H9NO3S3
• Molecular Mass: 299.38906
• Monoisotopic Mass: 298.97445615
• SMILES: N1(C(=S)S/C(=C\c2sccc2)/C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)S/C(=C\c2cccs2)/C1=O
• InChI: InChI=1S/C11H9NO3S3/c13-9(14)3-4-12-10(15)8(18-11(12)16)6-7-2-1-5-17-7/h1-2,5-6H,3-4H2,(H,13,14)/b8-6-
• InChIKey: CUASGFQGSJQCIZ-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
• Synonyms: 3-(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD00749731
• PubChem SID: 164284692
• PubChem CID: 1580990

CALCULATED PROPERTIES

• Acid pKa: 4.4764657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5298954
• LogD (pH = 7.4): -0.23653159
• Log P: 2.591382
• Molar Refractivity: 76.7825 cm^3
• Polarizability: 29.28924 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%