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

• ChemBase ID: 228791
• Molecular Formular: C15H15NO4S2
• Molecular Mass: 337.4139
• Monoisotopic Mass: 337.04424997
• SMILES: N1(C(=S)S/C(=C\c2ccc(cc2)OCC)/C1=O)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CCC(=O)O
• InChI: InChI=1S/C15H15NO4S2/c1-2-20-11-5-3-10(4-6-11)9-12-14(19)16(15(21)22-12)8-7-13(17)18/h3-6,9H,2,7-8H2,1H3,(H,17,18)/b12-9-
• InChIKey: AYUXOHIOPIWDOF-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• Synonyms: 3-[5-(4-Ethoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid

Database IDs

• MDL Number: MFCD02346889
• PubChem SID: 164284701
• PubChem CID: 1922279

CALCULATED PROPERTIES

• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.0005007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3686363
• LogD (pH = 7.4): -0.28114542
• Log P: 2.8776374
• Molar Refractivity: 91.1044 cm^3
• Polarizability: 34.95486 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%