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

• ChemBase ID: 37403
• Molecular Formular: C11H9NOS2
• Molecular Mass: 235.32526
• Monoisotopic Mass: 235.01255591
• SMILES: C\1(=C/c2c(cccc2)C)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccccc2C)/S1
• InChI: InChI=1S/C11H9NOS2/c1-7-4-2-3-5-8(7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6+
• InChIKey: RKBFVIHBRHJYKX-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50459-52-4
• MDL Number: MFCD04969040
• PubChem SID: 161000710
• PubChem CID: 2302246

CALCULATED PROPERTIES

• Acid pKa: 6.0283995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1408784
• LogD (pH = 7.4): 2.2849307
• Log P: 3.2443955
• Molar Refractivity: 67.7109 cm^3
• Polarizability: 25.5518 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