4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide

C27H25ClN4O4S — CID 4116473

About 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide

4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4116473) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 4116473
• Molecular Formula: C27H25ClN4O4S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H25ClN4O4S/c1-2-16-36-22-14-12-20(13-15-22)29-24(33)17-23-26(35)31(21-6-4-3-5-7-21)27(37)32(23)30-25(34)18-8-10-19(28)11-9-18/h3-15,23H,2,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: WQDCSOAKDNRCOX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
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 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4116473) is 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is WQDCSOAKDNRCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-2-16-36-22-14-12-20(13-15-22)29-24(33)17-23-26(35)31(21-6-4-3-5-7-21)27(37)32(23)30-25(34)18-8-10-19(28)11-9-18/h3-15,23H,2,16-17H2,1H3,(H,29,33)(H,30,34).

What are the key properties of 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide?

4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 537.04 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4116473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).