4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

C22H23BrN4O3S — CID 2892642

IUPAC4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C22H23BrN4O3S/c1-2-26-21(30)18(14-19(28)24-13-12-15-6-4-3-5-7-15)27(22(26)31)25-20(29)16-8-10-17(23)11-9-16/h3-11,18H,2,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCOMJLDPRADDWJG-UHFFFAOYSA-N
MW503.42 g/mol
LogP2.66
Rot. Bonds8

About 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 2892642) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
PubChem CID2892642
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
SMILESCCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Br)cc2)C1=S
InChIInChI=1S/C22H23BrN4O3S/c1-2-26-21(30)18(14-19(28)24-13-12-15-6-4-3-5-7-15)27(22(26)31)25-20(29)16-8-10-17(23)11-9-16/h3-11,18H,2,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCOMJLDPRADDWJG-UHFFFAOYSA-N
XLogP2.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 2892642) is 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is CCN1C(=O)C(CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Br)cc2)C1=S.
What is the InChIKey of 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
The InChIKey is COMJLDPRADDWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-2-26-21(30)18(14-19(28)24-13-12-15-6-4-3-5-7-15)27(22(26)31)25-20(29)16-8-10-17(23)11-9-16/h3-11,18H,2,12-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?
4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 503.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 2892642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).