6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

• ChemBase ID: 228820
• Molecular Formular: C16H16FNO3S2
• Molecular Mass: 353.4315432
• Monoisotopic Mass: 353.0555636
• SMILES: N1(C(=S)S/C(=C\c2ccc(F)cc2)/C1=O)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=S)S/C(=C\c2ccc(cc2)F)/C1=O
• InChI: InChI=1S/C16H16FNO3S2/c17-12-7-5-11(6-8-12)10-13-15(21)18(16(22)23-13)9-3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)/b13-10-
• InChIKey: CSIAIHVXCOTWLB-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• IUPAC Traditional name: 6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• Synonyms: 6-[5-(4-Fluoro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-hexanoic acid

Database IDs

• MDL Number: MFCD02986300
• PubChem SID: 164284730
• PubChem CID: 1594301

CALCULATED PROPERTIES

• Acid pKa: 4.2877007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7629368
• LogD (pH = 7.4): 1.027087
• Log P: 3.999001
• Molar Refractivity: 94.066 cm^3
• Polarizability: 35.790234 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%