2-[(4-fluorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 251165
• Molecular Formular: C9H7FN2OS
• Molecular Mass: 210.2280832
• Monoisotopic Mass: 210.02631207
• SMILES: N1=C(SCC1=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C1CSC(=N1)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H7FN2OS/c10-6-1-3-7(4-2-6)11-9-12-8(13)5-14-9/h1-4H,5H2,(H,11,12,13)
• InChIKey: ABBIJUYBGHHPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]-5H-1,3-thiazol-4-one
• Synonyms: 2-[(4-fluorophenyl)amino]-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 21262-73-7
• MDL Number: MFCD00696932
• PubChem SID: 164307075
• PubChem CID: 879622

CALCULATED PROPERTIES

• Acid pKa: 3.932976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10940878
• LogD (pH = 7.4): -1.1011741
• Log P: 1.6667404
• Molar Refractivity: 54.0682 cm^3
• Polarizability: 19.869303 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%