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

• ChemBase ID: 234610
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: C\1(=C\C(=O)c2ccc(C(C)(C)C)cc2)/NC(=O)CS1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)/C=C/1\SCC(=O)N1
• InChI: InChI=1S/C15H17NO2S/c1-15(2,3)11-6-4-10(5-7-11)12(17)8-14-16-13(18)9-19-14/h4-8H,9H2,1-3H3,(H,16,18)/b14-8-
• InChIKey: UHLNJOPKVUCCER-ZSOIEALJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655039
• PubChem SID: 164290520
• PubChem CID: 2115214

CALCULATED PROPERTIES

• Acid pKa: 12.252114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.992096
• LogD (pH = 7.4): 2.9920907
• Log P: 2.9920962
• Molar Refractivity: 88.4984 cm^3
• Polarizability: 30.190945 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.222

Product Information

• Purity: 95%