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

C21H21F2N3O2S — CID 2950543

IUPAC2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccccc2F)C1=S
InChIInChI=1S/C21H21F2N3O2S/c1-2-25-20(28)18(13-19(27)24-16-9-7-15(22)8-10-16)26(21(25)29)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(H,24,27)
InChIKeyCOEHMCVTALJOFL-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.35
Rot. Bonds7

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

2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 2950543) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID2950543
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc2ccccc2F)C1=S
InChIInChI=1S/C21H21F2N3O2S/c1-2-25-20(28)18(13-19(27)24-16-9-7-15(22)8-10-16)26(21(25)29)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(H,24,27)
InChIKeyCOEHMCVTALJOFL-UHFFFAOYSA-N
XLogP3.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 7025975
2-[(4R)-1-benzyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 41201436
2-[1-ethyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4012319
2-[(4R)-3-[2-(2-fluorophenyl)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 1025495
N-(4-fluorophenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892610
N-(4-ethoxyphenyl)-2-[3-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 3998515
2-[1-ethyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 4669968
2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3288725
2-(3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)-N-(4-fluorophenyl)acetamide
CID 2892579
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543
2-[(4S)-1-benzyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 29010399
2-[(4R)-3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 98308035

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-fluorophenyl)acetamide?
The IUPAC name of 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 2950543) is 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CCN1C(=O)C(CC(=O)Nc2ccc(F)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-fluorophenyl)acetamide?
The InChIKey is COEHMCVTALJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-2-25-20(28)18(13-19(27)24-16-9-7-15(22)8-10-16)26(21(25)29)12-11-14-5-3-4-6-17(14)23/h3-10,18H,2,11-13H2,1H3,(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-fluorophenyl)acetamide?
2-[1-ethyl-3-[2-(2-fluorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 417.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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-fluorophenyl)acetamide is sourced from PubChem (CID 2950543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).