4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine

• ChemBase ID: 5248
• Molecular Formular: C21H16IN3OS
• Molecular Mass: 485.34071
• Monoisotopic Mass: 485.00588115
• SMILES: c1(nc(c([nH]1)c1cc(I)ccc1)c1ccncc1)c1ccc(cc1)[S@](=O)C
• Canonical SMILES: Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@](=O)C
• InChI: InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
• InChIKey: RXDZANYWRNIAOR-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine
• IUPAC Traditional name: 4-[5-(3-iodophenyl)-2-{4-[(R)-methanesulfinyl]phenyl}-1H-imidazol-4-yl]pyridine
• Synonyms: 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE

Database IDs

• PubChem SID: 99444078; 160968677
• PubChem CID: 9543437

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.795923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8303993
• LogD (pH = 7.4): 3.9232132
• Log P: 3.9245348
• Molar Refractivity: 129.4595 cm^3
• Polarizability: 48.730324 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.99
• LOG S: -4.37
• Solubility (Water): 2.08e-02 g/l

DETAILS

DrugBank - DB07607

Drug information: experimental