4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol

C22H18FN3O2S2 — CID 11048442

IUPAC4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol
SMILESCS(=O)c1cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)ccc1O
InChIInChI=1S/C22H18FN3O2S2/c1-30(28)19-12-14(2-7-18(19)27)13-29-22-25-20(15-3-5-17(23)6-4-15)21(26-22)16-8-10-24-11-9-16/h2-12,27H,13H2,1H3,(H,25,26)
InChIKeyCDVVFTWMBBYLJY-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.01
Rot. Bonds6

About 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol

4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol (PubChem CID 11048442) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol
PubChem CID11048442
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol
SMILESCS(=O)c1cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)ccc1O
InChIInChI=1S/C22H18FN3O2S2/c1-30(28)19-12-14(2-7-18(19)27)13-29-22-25-20(15-3-5-17(23)6-4-15)21(26-22)16-8-10-24-11-9-16/h2-12,27H,13H2,1H3,(H,25,26)
InChIKeyCDVVFTWMBBYLJY-UHFFFAOYSA-N
XLogP5.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol (CID 11048442) is 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol is CS(=O)c1cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)ccc1O.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol?
The InChIKey is CDVVFTWMBBYLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-30(28)19-12-14(2-7-18(19)27)13-29-22-25-20(15-3-5-17(23)6-4-15)21(26-22)16-8-10-24-11-9-16/h2-12,27H,13H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol?
4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol has a molecular weight of 439.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-2-methylsulfinylphenol is sourced from PubChem (CID 11048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).