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

C28H27ClN4O5S — CID 4027935

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

N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (PubChem CID 4027935) has the molecular formula C28H27ClN4O5S and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
• PubChem CID: 4027935
• Molecular Formula: C28H27ClN4O5S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.14
• IUPAC Name: N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide
• SMILES: CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C28H27ClN4O5S/c1-3-15-38-22-13-9-20(10-14-22)30-25(34)17-24-27(36)32(21-11-7-19(29)8-12-21)28(39)33(24)31-26(35)18-5-4-6-23(16-18)37-2/h4-14,16,24H,3,15,17H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: RUMXHEJKZGJGHM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.81
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 N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide?

The IUPAC name of N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide (CID 4027935) is N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2cccc(OC)c2)cc1.

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

The InChIKey is RUMXHEJKZGJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5S/c1-3-15-38-22-13-9-20(10-14-22)30-25(34)17-24-27(36)32(21-11-7-19(29)8-12-21)28(39)33(24)31-26(35)18-5-4-6-23(16-18)37-2/h4-14,16,24H,3,15,17H2,1-2H3,(H,30,34)(H,31,35).

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

N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide has a molecular weight of 567.07 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 4027935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).