[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C21H19ClFN3O3S — CID 55310184

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3O3S/c1-13(14-3-5-15(22)6-4-14)25-19(27)12-29-20(28)18-11-24-21(30-2)26(18)17-9-7-16(23)8-10-17/h3-11,13H,12H2,1-2H3,(H,25,27)
InChIKeyNCQANHIZFNRNRD-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.42
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 55310184) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID55310184
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H19ClFN3O3S/c1-13(14-3-5-15(22)6-4-14)25-19(27)12-29-20(28)18-11-24-21(30-2)26(18)17-9-7-16(23)8-10-17/h3-11,13H,12H2,1-2H3,(H,25,27)
InChIKeyNCQANHIZFNRNRD-UHFFFAOYSA-N
XLogP4.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 55310184) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is NCQANHIZFNRNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-13(14-3-5-15(22)6-4-14)25-19(27)12-29-20(28)18-11-24-21(30-2)26(18)17-9-7-16(23)8-10-17/h3-11,13H,12H2,1-2H3,(H,25,27).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 55310184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).