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

• ChemBase ID: 228799
• Molecular Formular: C13H10ClNO3S2
• Molecular Mass: 327.8064
• Monoisotopic Mass: 326.97906287
• SMILES: N1(C(=S)S/C(=C\c2ccc(Cl)cc2)/C1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=S)S/C(=C\c2ccc(cc2)Cl)/C1=O
• InChI: InChI=1S/C13H10ClNO3S2/c14-9-3-1-8(2-4-9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7-
• InChIKey: NEACZKMYFFINAR-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7177-97-1
• MDL Number: MFCD00591104
• PubChem SID: 164284709
• PubChem CID: 1201122

CALCULATED PROPERTIES

• Acid pKa: 3.9735074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7476125
• LogD (pH = 7.4): 0.10847755
• Log P: 3.2825453
• Molar Refractivity: 84.6974 cm^3
• Polarizability: 32.480488 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%