methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C26H20Cl2N4O5S — CID 4518808

About methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4518808) has the molecular formula C26H20Cl2N4O5S and a molecular weight of 571.44 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4518808
• Molecular Formula: C26H20Cl2N4O5S
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.05
• IUPAC Name: methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H20Cl2N4O5S/c1-37-25(36)16-4-10-19(11-5-16)29-22(33)14-21-24(35)31(20-12-8-18(28)9-13-20)26(38)32(21)30-23(34)15-2-6-17(27)7-3-15/h2-13,21H,14H2,1H3,(H,29,33)(H,30,34)
• InChIKey: SKCHVDRFPCZONM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	4.46
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 methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4518808) is methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is SKCHVDRFPCZONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O5S/c1-37-25(36)16-4-10-19(11-5-16)29-22(33)14-21-24(35)31(20-12-8-18(28)9-13-20)26(38)32(21)30-23(34)15-2-6-17(27)7-3-15/h2-13,21H,14H2,1H3,(H,29,33)(H,30,34).

What are the key properties of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 571.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4518808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).