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

• ChemBase ID: 37386
• Molecular Formular: C12H11NOS2
• Molecular Mass: 249.35184
• Monoisotopic Mass: 249.02820598
• SMILES: C\1(=C/c2c(ccc(c2)C)C)/C(=O)N=C(S1)S
• Canonical SMILES: Cc1ccc(cc1/C=C\1/SC(=NC1=O)S)C
• InChI: InChI=1S/C12H11NOS2/c1-7-3-4-8(2)9(5-7)6-10-11(14)13-12(15)16-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
• InChIKey: MAJYXNRQWPLXHB-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153567-96-5
• MDL Number: MFCD04969076
• PubChem SID: 161000693
• PubChem CID: 1357376

CALCULATED PROPERTIES

• Acid pKa: 6.075331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.663657
• LogD (pH = 7.4): 2.8143618
• Log P: 3.757817
• Molar Refractivity: 72.7521 cm^3
• Polarizability: 27.316507 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