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

• ChemBase ID: 37348
• Molecular Formular: C12H11NOS2
• Molecular Mass: 249.35184
• Monoisotopic Mass: 249.02820598
• SMILES: C\1(=C/c2ccc(cc2)CC)/C(=O)N=C(S1)S
• Canonical SMILES: CCc1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NOS2/c1-2-8-3-5-9(6-4-8)7-10-11(14)13-12(15)16-10/h3-7H,2H2,1H3,(H,13,14,15)/b10-7+
• InChIKey: SVXDHPADAXBMFB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 403811-55-2
• MDL Number: MFCD04969046
• PubChem SID: 161000655
• PubChem CID: 1271002

CALCULATED PROPERTIES

• Acid pKa: 5.9687457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.572407
• LogD (pH = 7.4): 2.7105696
• Log P: 3.6889641
• Molar Refractivity: 72.3119 cm^3
• Polarizability: 27.39355 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false