(5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37409
• Molecular Formular: C13H13NOS2
• Molecular Mass: 263.37842
• Monoisotopic Mass: 263.04385604
• SMILES: C\1(=C/c2c(cc(cc2C)C)C)/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1c(C)cc(cc1C)C)S
• InChI: InChI=1S/C13H13NOS2/c1-7-4-8(2)10(9(3)5-7)6-11-12(15)14-13(16)17-11/h4-6H,1-3H3,(H,14,15,16)/b11-6+
• InChIKey: JHAHQBBMMGFVIS-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-2-sulfanyl-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(mesitylmethylene)-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 153567-97-6
• MDL Number: MFCD04969054
• PubChem SID: 161000716
• PubChem CID: 1361099

CALCULATED PROPERTIES

• Acid pKa: 6.1196666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1852303
• LogD (pH = 7.4): 3.3438206
• Log P: 4.2712383
• Molar Refractivity: 77.7933 cm^3
• Polarizability: 29.081999 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