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

• ChemBase ID: 228781
• Molecular Formular: C10H7NO3S3
• Molecular Mass: 285.36248
• Monoisotopic Mass: 284.95880609
• SMILES: N1(C(=S)S/C(=C\c2sccc2)/C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=S)S/C(=C\c2cccs2)/C1=O
• InChI: InChI=1S/C10H7NO3S3/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-4H,5H2,(H,12,13)/b7-4-
• InChIKey: CEIMGRLZNNVXBO-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82158-62-1
• MDL Number: MFCD01654150
• PubChem SID: 164284691
• PubChem CID: 1201190

CALCULATED PROPERTIES

• Acid pKa: 4.0989537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9396279
• LogD (pH = 7.4): -0.74522716
• Log P: 2.3543694
• Molar Refractivity: 72.0831 cm^3
• Polarizability: 27.45921 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%