(2E)-2-(2-cyclopropyl-2-oxoethylidene)-1,3-thiazolidin-4-one

• ChemBase ID: 255316
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C\1(=C/C(=O)C2CC2)/NC(=O)CS1
• Canonical SMILES: O=C(C1CC1)/C=C\1/SCC(=O)N1
• InChI: InChI=1S/C8H9NO2S/c10-6(5-1-2-5)3-8-9-7(11)4-12-8/h3,5H,1-2,4H2,(H,9,11)/b8-3+
• InChIKey: QRDJQNBEVWRBGC-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(2-cyclopropyl-2-oxoethylidene)-1,3-thiazolidin-4-one
• IUPAC Traditional name: (2E)-2-(2-cyclopropyl-2-oxoethylidene)-1,3-thiazolidin-4-one
• Synonyms: (2E)-2-(2-cyclopropyl-2-oxoethylidene)-1,3-thiazolidin-4-one

Database IDs

• MDL Number: MFCD09971528
• PubChem SID: 164311226
• PubChem CID: 25587482

CALCULATED PROPERTIES

• Acid pKa: 12.269996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80222243
• LogD (pH = 7.4): 0.8022173
• Log P: 0.8022225
• Molar Refractivity: 56.9657 cm^3
• Polarizability: 18.162912 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%