(4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one

• ChemBase ID: 311689
• Molecular Formular: C13H12INO3S2
• Molecular Mass: 421.27375
• Monoisotopic Mass: 420.93033325
• SMILES: S1C(=N/C(=C\c2cc(c(c(c2)OC)OC)I)/C1=O)SC
• Canonical SMILES: CSC1=N/C(=C\c2cc(I)c(c(c2)OC)OC)/C(=O)S1
• InChI: InChI=1S/C13H12INO3S2/c1-17-10-6-7(4-8(14)11(10)18-2)5-9-12(16)20-13(15-9)19-3/h4-6H,1-3H3/b9-5-
• InChIKey: CUTNTQFMSBPNGS-UITAMQMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-4,5-dihydro-1,3-thiazol-5-one
• IUPAC Traditional name: (4Z)-4-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5-one
• Synonyms: (4Z)-4-(3-iodo-4,5-dimethoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one

Database IDs

• CAS Number: 430450-90-1
• MDL Number: MFCD02376571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4170218
• LogD (pH = 7.4): 4.4170218
• Log P: 4.4170218
• Molar Refractivity: 93.8096 cm^3
• Polarizability: 35.87076 Å^3
• Polar Surface Area: 47.89 Å^2