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

• ChemBase ID: 265353
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: [nH]1c(=O)scc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1csc(=O)[nH]1
• InChI: InChI=1S/C10H9NO2S/c1-13-8-4-2-3-7(5-8)9-6-14-10(12)11-9/h2-6H,1H3,(H,11,12)
• InChIKey: FMROXOWLZSPZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11220412
• PubChem SID: 164321263
• PubChem CID: 43286727

CALCULATED PROPERTIES

• Acid pKa: 10.167692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5062344
• LogD (pH = 7.4): 1.5055864
• Log P: 1.5062426
• Molar Refractivity: 57.0778 cm^3
• Polarizability: 21.780394 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%