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

• ChemBase ID: 37363
• Molecular Formular: C12H11NOS2
• Molecular Mass: 249.35184
• Monoisotopic Mass: 249.02820598
• SMILES: C\1(=C/c2c(cc(cc2)C)C)/C(=O)N=C(S1)S
• Canonical SMILES: Cc1ccc(c(c1)C)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NOS2/c1-7-3-4-9(8(2)5-7)6-10-11(14)13-12(15)16-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
• InChIKey: FVAZWQJWDBXJSC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4818-22-8
• MDL Number: MFCD04969075
• PubChem SID: 161000670
• PubChem CID: 19619452

CALCULATED PROPERTIES

• Acid pKa: 6.075626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6637132
• LogD (pH = 7.4): 2.8144655
• Log P: 3.757817
• Molar Refractivity: 72.7521 cm^3
• Polarizability: 27.316566 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