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

C22H23BrN4O3S — CID 26802105

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

4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 26802105) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 26802105
• Molecular Formula: C22H23BrN4O3S
• Molecular Weight: 503.42 g/mol
• Exact Mass: 502.07
• IUPAC Name: 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Br)cc2)C1=S
• InChI: 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)/t18-/m1/s1
• InChIKey: COMJLDPRADDWJG-GOSISDBHSA-N
• XLogP: 2.66
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 26802105) is 4-bromo-N-[(5R)-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-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is CCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)N(NC(=O)c2ccc(Br)cc2)C1=S.

What is the InChIKey of 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is COMJLDPRADDWJG-GOSISDBHSA-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)/t18-/m1/s1.

What are the key properties of 4-bromo-N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

4-bromo-N-[(5R)-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-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 26802105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).