2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

C25H24N4O3S — CID 4918661

IUPAC2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1
InChIInChI=1S/C25H24N4O3S/c1-2-32-21-13-11-20(12-14-21)29-24(31)22(16-23(30)27-18-8-4-3-5-9-18)28(25(29)33)17-19-10-6-7-15-26-19/h3-15,22H,2,16-17H2,1H3,(H,27,30)
InChIKeyGFYCMVDZOFFDMP-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.01
Rot. Bonds8

About 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide

2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (PubChem CID 4918661) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
PubChem CID4918661
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1
InChIInChI=1S/C25H24N4O3S/c1-2-32-21-13-11-20(12-14-21)29-24(31)22(16-23(30)27-18-8-4-3-5-9-18)28(25(29)33)17-19-10-6-7-15-26-19/h3-15,22H,2,16-17H2,1H3,(H,27,30)
InChIKeyGFYCMVDZOFFDMP-UHFFFAOYSA-N
XLogP4.01
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide (CID 4918661) is 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
The InChIKey is GFYCMVDZOFFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-32-21-13-11-20(12-14-21)29-24(31)22(16-23(30)27-18-8-4-3-5-9-18)28(25(29)33)17-19-10-6-7-15-26-19/h3-15,22H,2,16-17H2,1H3,(H,27,30).
What are the key properties of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide?
2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide has a molecular weight of 460.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 4918661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).