4-(4-ethoxyphenyl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 265394
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: [nH]1c(=O)scc1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1csc(=O)[nH]1
• InChI: InChI=1S/C11H11NO2S/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(13)12-10/h3-7H,2H2,1H3,(H,12,13)
• InChIKey: TVGUPWQGBAACQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(4-ethoxyphenyl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD09746482
• PubChem SID: 164321304
• PubChem CID: 23279716

CALCULATED PROPERTIES

• Acid pKa: 10.183911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8630427
• LogD (pH = 7.4): 1.8624184
• Log P: 1.8630506
• Molar Refractivity: 61.8264 cm^3
• Polarizability: 23.61916 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%