N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide

C29H28N4O4S — CID 2951542

About N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 2951542) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 2951542
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1
• InChI: InChI=1S/C29H28N4O4S/c1-37-24-15-11-21(12-16-24)30-26(34)18-25-28(36)33(23-6-3-2-4-7-23)29(38)32(25)19-20-9-13-22(14-10-20)31-17-5-8-27(31)35/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3,(H,30,34)
• InChIKey: USYWZOMVTAGFAB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 2951542) is N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is USYWZOMVTAGFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-37-24-15-11-21(12-16-24)30-26(34)18-25-28(36)33(23-6-3-2-4-7-23)29(38)32(25)19-20-9-13-22(14-10-20)31-17-5-8-27(31)35/h2-4,6-7,9-16,25H,5,8,17-19H2,1H3,(H,30,34).

What are the key properties of N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 528.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[5-oxo-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 2951542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).