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

• ChemBase ID: 265390
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: [nH]1c(=O)scc1c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1csc(=O)[nH]1
• InChI: InChI=1S/C9H6ClNOS/c10-7-3-1-2-6(4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: JSSIKAYQGBLIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11220408
• PubChem SID: 164321300
• PubChem CID: 43286729

CALCULATED PROPERTIES

• Acid pKa: 10.171001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2679505
• LogD (pH = 7.4): 2.2673073
• Log P: 2.2679586
• Molar Refractivity: 55.4194 cm^3
• Polarizability: 21.137922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%