[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C26H22FN3O4S — CID 16577905

IUPAC[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4S/c1-17-7-13-20(14-8-17)34-23-6-4-3-5-21(23)29-24(31)16-33-25(32)22-15-28-26(35-2)30(22)19-11-9-18(27)10-12-19/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyJYILUFNDGYLFLJ-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.63
Rot. Bonds8

About [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16577905) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID16577905
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4S/c1-17-7-13-20(14-8-17)34-23-6-4-3-5-21(23)29-24(31)16-33-25(32)22-15-28-26(35-2)30(22)19-11-9-18(27)10-12-19/h3-15H,16H2,1-2H3,(H,29,31)
InChIKeyJYILUFNDGYLFLJ-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24681386
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 4-methoxybenzoate
CID 41174435
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 55310184
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486724
2-(4-chlorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 7925670
3-(4-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 31491681
3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide
CID 38007921
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026666
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16580243
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486807

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16577905) is [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)Nc2ccccc2Oc2ccc(C)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is JYILUFNDGYLFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-17-7-13-20(14-8-17)34-23-6-4-3-5-21(23)29-24(31)16-33-25(32)22-15-28-26(35-2)30(22)19-11-9-18(27)10-12-19/h3-15H,16H2,1-2H3,(H,29,31).
What are the key properties of [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16577905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).