3-[(5E)-4-oxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

• ChemBase ID: 228303
• Molecular Formular: C15H13NO3S2
• Molecular Mass: 319.39862
• Monoisotopic Mass: 319.03368528
• SMILES: N1(C(=S)S/C(=C/C=C/c2ccccc2)/C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)S/C(=C/C=C/c2ccccc2)/C1=O
• InChI: InChI=1S/C15H13NO3S2/c17-13(18)9-10-16-14(19)12(21-15(16)20)8-4-7-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,18)/b7-4+,12-8+
• InChIKey: FCFWOZQHXOJVMA-HCFISPQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5E)-4-oxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(5E)-4-oxo-5-[(2E)-3-phenylprop-2-en-1-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• Synonyms: 3-[4-Oxo-5-(3-phenyl-allylidene)-2-thioxo-thiazolidin-3-yl]-propionic acid

Database IDs

• CAS Number: 7025-17-4
• MDL Number: MFCD00749736
• PubChem SID: 164284213
• PubChem CID: 1580998

CALCULATED PROPERTIES

• Acid pKa: 4.167575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8562969
• LogD (pH = 7.4): 0.15046155
• Log P: 3.2057164
• Molar Refractivity: 90.2112 cm^3
• Polarizability: 34.02727 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%