[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C26H22FN3O4S — CID 16572309

IUPAC[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(NC(=O)C(OC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-33-21-14-10-19(11-15-21)29-24(31)23(17-6-4-3-5-7-17)34-25(32)22-16-28-26(35-2)30(22)20-12-8-18(27)9-13-20/h3-16,23H,1-2H3,(H,29,31)
InChIKeyCXFGKINZURAFLA-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.28
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16572309) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16572309
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCOc1ccc(NC(=O)C(OC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-33-21-14-10-19(11-15-21)29-24(31)23(17-6-4-3-5-7-17)34-25(32)22-16-28-26(35-2)30(22)20-12-8-18(27)9-13-20/h3-16,23H,1-2H3,(H,29,31)
InChIKeyCXFGKINZURAFLA-UHFFFAOYSA-N
XLogP5.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984760
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 4-acetamidobenzoate
CID 46644627
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085251
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811615
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646842
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 2646722
(2R)-N-(4-ethoxyphenyl)-2-(4-methoxyphenoxy)-2-phenylacetamide
CID 96564594

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16572309) is [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is COc1ccc(NC(=O)C(OC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is CXFGKINZURAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-33-21-14-10-19(11-15-21)29-24(31)23(17-6-4-3-5-7-17)34-25(32)22-16-28-26(35-2)30(22)20-12-8-18(27)9-13-20/h3-16,23H,1-2H3,(H,29,31).
What are the key properties of [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16572309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).