(5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37378
• Molecular Formular: C10H6FNOS2
• Molecular Mass: 239.2891432
• Monoisotopic Mass: 238.98748404
• SMILES: C\1(=C/c2ccc(cc2)F)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1ccc(cc1)F)S
• InChI: InChI=1S/C10H6FNOS2/c11-7-3-1-6(2-4-7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
• InChIKey: BQOQSIQMDZUHKF-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(4-fluorophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(4-Fluorobenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 402-93-7
• MDL Number: MFCD04969012
• PubChem SID: 161000685
• PubChem CID: 1207358

CALCULATED PROPERTIES

• Acid pKa: 5.6616592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6670148
• LogD (pH = 7.4): 1.8210912
• Log P: 2.873676
• Molar Refractivity: 62.8861 cm^3
• Polarizability: 23.46627 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false