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

C22H18FN3OS2 — CID 11015389

IUPAC2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIInChI=1S/C22H18FN3OS2/c1-28-18-6-7-19(27)16(12-18)13-29-22-25-20(14-2-4-17(23)5-3-14)21(26-22)15-8-10-24-11-9-15/h2-12,27H,13H2,1H3,(H,25,26)
InChIKeyNDXBACYYYJTFRJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.00
Rot. Bonds6

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

2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol (PubChem CID 11015389) has the molecular formula C22H18FN3OS2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol
PubChem CID11015389
Molecular FormulaC22H18FN3OS2
Molecular Weight423.54 g/mol
Exact Mass423.09
IUPAC Name2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol
SMILESCSc1ccc(O)c(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIInChI=1S/C22H18FN3OS2/c1-28-18-6-7-19(27)16(12-18)13-29-22-25-20(14-2-4-17(23)5-3-14)21(26-22)15-8-10-24-11-9-15/h2-12,27H,13H2,1H3,(H,25,26)
InChIKeyNDXBACYYYJTFRJ-UHFFFAOYSA-N
XLogP6.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol (CID 11015389) is 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol is CSc1ccc(O)c(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol?
The InChIKey is NDXBACYYYJTFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS2/c1-28-18-6-7-19(27)16(12-18)13-29-22-25-20(14-2-4-17(23)5-3-14)21(26-22)15-8-10-24-11-9-15/h2-12,27H,13H2,1H3,(H,25,26).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol?
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol has a molecular weight of 423.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]sulfanylmethyl]-4-methylsulfanylphenol is sourced from PubChem (CID 11015389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).