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

C25H23FN4O3S — CID 4918671

IUPAC2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1
InChIInChI=1S/C25H23FN4O3S/c1-2-33-21-12-10-20(11-13-21)30-24(32)22(15-23(31)28-18-8-6-17(26)7-9-18)29(25(30)34)16-19-5-3-4-14-27-19/h3-14,22H,2,15-16H2,1H3,(H,28,31)
InChIKeyCJTGHKJZCBBSGG-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.15
Rot. Bonds8

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

2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 4918671) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID4918671
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1
InChIInChI=1S/C25H23FN4O3S/c1-2-33-21-12-10-20(11-13-21)30-24(32)22(15-23(31)28-18-8-6-17(26)7-9-18)29(25(30)34)16-19-5-3-4-14-27-19/h3-14,22H,2,15-16H2,1H3,(H,28,31)
InChIKeyCJTGHKJZCBBSGG-UHFFFAOYSA-N
XLogP4.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.15
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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 4918671) is 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)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-(4-fluorophenyl)acetamide?
The InChIKey is CJTGHKJZCBBSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-2-33-21-12-10-20(11-13-21)30-24(32)22(15-23(31)28-18-8-6-17(26)7-9-18)29(25(30)34)16-19-5-3-4-14-27-19/h3-14,22H,2,15-16H2,1H3,(H,28,31).
What are the key properties of 2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[1-(4-ethoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 478.55 g/mol, XLogP of 4.15, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4918671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).