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

• ChemBase ID: 37353
• Molecular Formular: C11H9NOS2
• Molecular Mass: 235.32526
• Monoisotopic Mass: 235.01255591
• SMILES: C\1(=C/c2ccc(cc2)C)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1ccc(cc1)C)S
• InChI: InChI=1S/C11H9NOS2/c1-7-2-4-8(5-3-7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6+
• InChIKey: RAXPMQHOSGNELK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33992-80-2
• MDL Number: MFCD04969042
• PubChem SID: 161000660
• PubChem CID: 1419165

CALCULATED PROPERTIES

• Acid pKa: 6.025756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1403282
• LogD (pH = 7.4): 2.2840583
• Log P: 3.2443955
• Molar Refractivity: 67.7109 cm^3
• Polarizability: 25.55126 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