1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole

C24H21FN2OS — CID 69188613

IUPAC1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole
SMILESCOc1ccc(CSc2nc(-c3ccccc3)cn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c1-28-22-13-9-19(10-14-22)17-29-24-26-23(20-5-3-2-4-6-20)16-27(24)15-18-7-11-21(25)12-8-18/h2-14,16H,15,17H2,1H3
InChIKeyXWOJTLGPAOYJGX-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.04
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole

1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole (PubChem CID 69188613) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole
PubChem CID69188613
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole
SMILESCOc1ccc(CSc2nc(-c3ccccc3)cn2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FN2OS/c1-28-22-13-9-19(10-14-22)17-29-24-26-23(20-5-3-2-4-6-20)16-27(24)15-18-7-11-21(25)12-8-18/h2-14,16H,15,17H2,1H3
InChIKeyXWOJTLGPAOYJGX-UHFFFAOYSA-N
XLogP6.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole (CID 69188613) is 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole is COc1ccc(CSc2nc(-c3ccccc3)cn2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole?
The InChIKey is XWOJTLGPAOYJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-28-22-13-9-19(10-14-22)17-29-24-26-23(20-5-3-2-4-6-20)16-27(24)15-18-7-11-21(25)12-8-18/h2-14,16H,15,17H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole?
1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole has a molecular weight of 404.51 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-4-phenylimidazole is sourced from PubChem (CID 69188613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).