ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

C27H26N4O5S — CID 3900718

IUPACethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OC)cc3)N(Cc3cccnc3)C2=S)cc1
InChIInChI=1S/C27H26N4O5S/c1-3-36-26(34)19-6-10-21(11-7-19)31-25(33)23(30(27(31)37)17-18-5-4-14-28-16-18)15-24(32)29-20-8-12-22(35-2)13-9-20/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,32)
InChIKeyLHLLHZDXQBNKKS-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.80
Rot. Bonds9

About ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 3900718) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID3900718
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Nameethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OC)cc3)N(Cc3cccnc3)C2=S)cc1
InChIInChI=1S/C27H26N4O5S/c1-3-36-26(34)19-6-10-21(11-7-19)31-25(33)23(30(27(31)37)17-18-5-4-14-28-16-18)15-24(32)29-20-8-12-22(35-2)13-9-20/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,32)
InChIKeyLHLLHZDXQBNKKS-UHFFFAOYSA-N
XLogP3.80
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 41201267
2-[(4S)-1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 1272392
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 4305320
N-(4-methoxyphenyl)-2-[1-(4-methylphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetamide
CID 3165121
ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 92654215
ethyl 4-[(4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 1265374
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 3739864
ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 1045978
N-(4-methoxyphenyl)-2-[(4S)-5-oxo-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 40783351
ethyl 4-[(4R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-[2-(2,3,4,5,6-pentachloroanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 99654985
ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28698571

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 3900718) is ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OC)cc3)N(Cc3cccnc3)C2=S)cc1.
What is the InChIKey of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is LHLLHZDXQBNKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-3-36-26(34)19-6-10-21(11-7-19)31-25(33)23(30(27(31)37)17-18-5-4-14-28-16-18)15-24(32)29-20-8-12-22(35-2)13-9-20/h4-14,16,23H,3,15,17H2,1-2H3,(H,29,32).
What are the key properties of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 518.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 3900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).