(4Z)-4-(1-benzofuran-3-ylmethylidene)-1-methyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 71152
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: C1(=N/C(=C\c2c3c(oc2)cccc3)/C(=O)N1C)SC
• Canonical SMILES: CSC1=N/C(=C\c2coc3c2cccc3)/C(=O)N1C
• InChI: InChI=1S/C14H12N2O2S/c1-16-13(17)11(15-14(16)19-2)7-9-8-18-12-6-4-3-5-10(9)12/h3-8H,1-2H3/b11-7-
• InChIKey: CHYGFTXAXKAXPQ-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(1-benzofuran-3-ylmethylidene)-1-methyl-2-(methylsulfanyl)-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-(methylsulfanyl)imidazol-4-one
• Synonyms: 5-Benzofuran-3-ylmethylene-3-methyl-2-methylsulfanyl-3,5-dihydro-imidazol-4-one

Database IDs

• PubChem SID: 162103545
• PubChem CID: 71299847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7804298
• LogD (pH = 7.4): 2.7804298
• Log P: 2.7804298
• Molar Refractivity: 76.765 cm^3
• Polarizability: 29.880745 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false