5-methyl-4-phenyl-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 267246
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1([nH]c(=O)sc1C)c1ccccc1
• Canonical SMILES: Cc1sc(=O)[nH]c1c1ccccc1
• InChI: InChI=1S/C10H9NOS/c1-7-9(11-10(12)13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)
• InChIKey: CBXOJJSMKBDRCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 5-methyl-4-phenyl-3H-1,3-thiazol-2-one
• Synonyms: 5-methyl-4-phenyl-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD11220482
• PubChem SID: 164323156
• PubChem CID: 43286754

CALCULATED PROPERTIES

• Acid pKa: 10.425006
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.942687
• LogD (pH = 7.4): 1.9423286
• Log P: 1.9426916
• Molar Refractivity: 56.3403 cm^3
• Polarizability: 21.104572 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%