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

• ChemBase ID: 267240
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: c1([nH]c(=O)sc1CC)c1ccccc1
• Canonical SMILES: CCc1sc(=O)[nH]c1c1ccccc1
• InChI: InChI=1S/C11H11NOS/c1-2-9-10(12-11(13)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)
• InChIKey: CIPBLWZURGPAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11220576
• PubChem SID: 164323150
• PubChem CID: 43286806

CALCULATED PROPERTIES

• Acid pKa: 10.417397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4652092
• LogD (pH = 7.4): 2.4648445
• Log P: 2.465214
• Molar Refractivity: 60.8643 cm^3
• Polarizability: 22.948532 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%