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

• ChemBase ID: 37376
• Molecular Formular: C10H6ClNOS2
• Molecular Mass: 255.74374
• Monoisotopic Mass: 254.9579335
• SMILES: C\1(=C/c2ccc(cc2)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1ccc(cc1)Cl)S
• InChI: InChI=1S/C10H6ClNOS2/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: HIWUQEXWRIIIKB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81154-18-9
• MDL Number: MFCD04969011
• PubChem SID: 161000683
• PubChem CID: 1380233

CALCULATED PROPERTIES

• Acid pKa: 5.6680136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1306407
• LogD (pH = 7.4): 2.2836132
• Log P: 3.3350189
• Molar Refractivity: 67.4745 cm^3
• Polarizability: 25.660627 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