5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole

C24H18F2N2O2S — CID 18284266

IUPAC5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole
SMILESFc1ccc(-c2cnc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)[nH]2)cc1
InChIInChI=1S/C24H18F2N2O2S/c25-19-8-6-15(7-9-19)21-12-27-24(28-21)31-14-18-11-20(26)10-17-13-29-23(30-22(17)18)16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,27,28)
InChIKeyBZGMWOQIVFQUJF-UHFFFAOYSA-N
MW436.48 g/mol
LogP6.26
Rot. Bonds5

About 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole

5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole (PubChem CID 18284266) has the molecular formula C24H18F2N2O2S and a molecular weight of 436.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole
PubChem CID18284266
Molecular FormulaC24H18F2N2O2S
Molecular Weight436.48 g/mol
Exact Mass436.11
IUPAC Name5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole
SMILESFc1ccc(-c2cnc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)[nH]2)cc1
InChIInChI=1S/C24H18F2N2O2S/c25-19-8-6-15(7-9-19)21-12-27-24(28-21)31-14-18-11-20(26)10-17-13-29-23(30-22(17)18)16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,27,28)
InChIKeyBZGMWOQIVFQUJF-UHFFFAOYSA-N
XLogP6.26
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole?
The IUPAC name of 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole (CID 18284266) is 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole is Fc1ccc(-c2cnc(SCc3cc(F)cc4c3OC(c3ccccc3)OC4)[nH]2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole?
The InChIKey is BZGMWOQIVFQUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O2S/c25-19-8-6-15(7-9-19)21-12-27-24(28-21)31-14-18-11-20(26)10-17-13-29-23(30-22(17)18)16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,27,28).
What are the key properties of 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole?
5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole has a molecular weight of 436.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-imidazole is sourced from PubChem (CID 18284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).