(2Z)-2-[2-(4-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

• ChemBase ID: 232433
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: C\1(=C\C(=O)c2ccc(cc2)CCCC)/NC(=O)CS1
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)/C=C/1\SCC(=O)N1
• InChI: InChI=1S/C15H17NO2S/c1-2-3-4-11-5-7-12(8-6-11)13(17)9-15-16-14(18)10-19-15/h5-9H,2-4,10H2,1H3,(H,16,18)/b15-9-
• InChIKey: LRDRFCDJPIWFKO-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[2-(4-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2Z)-2-[2-(4-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
• Synonyms: 2-[2-(4-Butyl-phenyl)-2-oxo-ethylidene]-thiazolidin-4-one

Database IDs

• MDL Number: MFCD04612961
• PubChem SID: 164288343
• PubChem CID: 2461553

CALCULATED PROPERTIES

• Acid pKa: 12.252302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.294167
• LogD (pH = 7.4): 3.2941618
• Log P: 3.2941673
• Molar Refractivity: 88.6767 cm^3
• Polarizability: 30.192394 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%