2-chloro-1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethan-1-one

• ChemBase ID: 250625
• Molecular Formular: C11H11ClFNOS
• Molecular Mass: 259.7275432
• Monoisotopic Mass: 259.02339088
• SMILES: N1(C(c2c(F)cccc2)SCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCSC1c1ccccc1F
• InChI: InChI=1S/C11H11ClFNOS/c12-7-10(15)14-5-6-16-11(14)8-3-1-2-4-9(8)13/h1-4,11H,5-7H2
• InChIKey: HRCDRXQTRIPZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
• Synonyms: 3-(chloroacetyl)-2-(2-fluorophenyl)-1,3-thiazolidine

Database IDs

• MDL Number: MFCD07355814
• PubChem SID: 164306535
• PubChem CID: 16226786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3802662
• LogD (pH = 7.4): 2.3802662
• Log P: 2.3802662
• Molar Refractivity: 63.977 cm^3
• Polarizability: 24.634022 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%