[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C21H19FN2O5S — CID 32799859

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN2O5S/c1-27-15-8-9-19(28-2)16(10-15)18(25)12-29-20(26)17-11-23-21(30-3)24(17)14-6-4-13(22)5-7-14/h4-11H,12H2,1-3H3
InChIKeyWIQZAKFTQXSCLS-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.79
Rot. Bonds8

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 32799859) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID32799859
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN2O5S/c1-27-15-8-9-19(28-2)16(10-15)18(25)12-29-20(26)17-11-23-21(30-3)24(17)14-6-4-13(22)5-7-14/h4-11H,12H2,1-3H3
InChIKeyWIQZAKFTQXSCLS-UHFFFAOYSA-N
XLogP3.79
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 32799859) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is WIQZAKFTQXSCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-27-15-8-9-19(28-2)16(10-15)18(25)12-29-20(26)17-11-23-21(30-3)24(17)14-6-4-13(22)5-7-14/h4-11H,12H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 32799859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).