2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C22H24FN3O3S — CID 3737003

IUPAC2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2F)C1=S
InChIInChI=1S/C22H24FN3O3S/c1-3-25-21(28)19(14-20(27)24-16-8-10-17(29-2)11-9-16)26(22(25)30)13-12-15-6-4-5-7-18(15)23/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyCNYANXLZHNWODG-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.22
Rot. Bonds8

About 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 3737003) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID3737003
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2F)C1=S
InChIInChI=1S/C22H24FN3O3S/c1-3-25-21(28)19(14-20(27)24-16-8-10-17(29-2)11-9-16)26(22(25)30)13-12-15-6-4-5-7-18(15)23/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyCNYANXLZHNWODG-UHFFFAOYSA-N
XLogP3.22
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 3737003) is 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2F)C1=S.
What is the InChIKey of 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is CNYANXLZHNWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-3-25-21(28)19(14-20(27)24-16-8-10-17(29-2)11-9-16)26(22(25)30)13-12-15-6-4-5-7-18(15)23/h4-11,19H,3,12-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?
2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3737003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).