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

C27H24Cl2N4O4S — CID 4577828

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

4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 4577828) has the molecular formula C27H24Cl2N4O4S and a molecular weight of 571.49 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 4577828
• Molecular Formula: C27H24Cl2N4O4S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.09
• IUPAC Name: 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H24Cl2N4O4S/c1-2-15-37-22-13-9-20(10-14-22)30-24(34)16-23-26(36)32(21-11-7-19(29)8-12-21)27(38)33(23)31-25(35)17-3-5-18(28)6-4-17/h3-14,23H,2,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: HMEDJFTWNQHFNW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	5.46
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-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 4577828) is 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1.

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

The InChIKey is HMEDJFTWNQHFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4S/c1-2-15-37-22-13-9-20(10-14-22)30-24(34)16-23-26(36)32(21-11-7-19(29)8-12-21)27(38)33(23)31-25(35)17-3-5-18(28)6-4-17/h3-14,23H,2,15-16H2,1H3,(H,30,34)(H,31,35).

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

4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 571.49 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 4577828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).