5-{[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl}-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 190622
• Molecular Formular: C22H14I4N2O3S
• Molecular Mass: 894.04104
• Monoisotopic Mass: 893.69040532
• SMILES: N1(C(=S)NC(C1=O)Cc1cc(c(c(c1)I)Oc1cc(c(c(c1)I)O)I)I)c1ccccc1
• Canonical SMILES: O=C1C(NC(=S)N1c1ccccc1)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C22H14I4N2O3S/c23-14-9-13(10-15(24)19(14)29)31-20-16(25)6-11(7-17(20)26)8-18-21(30)28(22(32)27-18)12-4-2-1-3-5-12/h1-7,9-10,18,29H,8H2,(H,27,32)
• InChIKey: GLHGFRPAXRYBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl}-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-{[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]methyl}-3-phenyl-2-sulfanylideneimidazolidin-4-one

Database IDs

• PubChem SID: 164246532
• PubChem CID: 3669401

CALCULATED PROPERTIES

• Acid pKa: 7.431078
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.453851
• LogD (pH = 7.4): 8.176055
• Log P: 8.458874
• Molar Refractivity: 164.4959 cm^3
• Polarizability: 64.3308 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds