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

C28H28N4O5S — CID 4247232

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

4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4247232) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 4247232
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(=O)NCCc2ccccc2)cc1
• InChI: InChI=1S/C28H28N4O5S/c1-36-22-12-8-20(9-13-22)26(34)30-32-24(18-25(33)29-17-16-19-6-4-3-5-7-19)27(35)31(28(32)38)21-10-14-23(37-2)15-11-21/h3-15,24H,16-18H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: ZSXYJHFYKCHSRM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4247232) is 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is COc1ccc(C(=O)NN2C(=S)N(c3ccc(OC)cc3)C(=O)C2CC(=O)NCCc2ccccc2)cc1.

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

The InChIKey is ZSXYJHFYKCHSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-36-22-12-8-20(9-13-22)26(34)30-32-24(18-25(33)29-17-16-19-6-4-3-5-7-19)27(35)31(28(32)38)21-10-14-23(37-2)15-11-21/h3-15,24H,16-18H2,1-2H3,(H,29,33)(H,30,34).

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

4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-(4-methoxyphenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4247232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).