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

C21H20F2N4O3S — CID 46505440

IUPAC2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)NCCN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-13(28)24-10-11-26-18(12-19(29)25-16-6-2-14(22)3-7-16)20(30)27(21(26)31)17-8-4-15(23)5-9-17/h2-9,18H,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyXMUVBQHUCONNRV-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.43
Rot. Bonds7

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

2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 46505440) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID46505440
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)NCCN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O3S/c1-13(28)24-10-11-26-18(12-19(29)25-16-6-2-14(22)3-7-16)20(30)27(21(26)31)17-8-4-15(23)5-9-17/h2-9,18H,10-12H2,1H3,(H,24,28)(H,25,29)
InChIKeyXMUVBQHUCONNRV-UHFFFAOYSA-N
XLogP2.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-3-(2-acetamidoethyl)-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-bromophenyl)acetamide
CID 98185233
2-[(4R)-3-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654245
ethyl 4-[(4S)-3-(2-acetamidoethyl)-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 92654215
2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 92654355
2-[1-(4-chlorophenyl)-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 5011074
2-[(4S)-1-(4-fluorophenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 92654396
methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 28592935
2-[(4R)-1-(4-ethoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 98185281
2-[3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 3681133
2-[1-(4-chlorophenyl)-3-[2-(3-methylthiophen-2-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 4918726
2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 46505383
methyl 4-[[2-[3-benzyl-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 46497514

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 46505440) is 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is CC(=O)NCCN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XMUVBQHUCONNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-13(28)24-10-11-26-18(12-19(29)25-16-6-2-14(22)3-7-16)20(30)27(21(26)31)17-8-4-15(23)5-9-17/h2-9,18H,10-12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 446.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-acetamidoethyl)-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46505440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).