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

C26H22ClN3O4S — CID 40948593

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

methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 40948593) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 40948593
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C26H22ClN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31)/t22-/m1/s1
• InChIKey: LVKZNSKQVBYTAR-JOCHJYFZSA-N
• XLogP: 4.66
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	4.66
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 methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 40948593) is methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2Cc2ccccc2)cc1.

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

The InChIKey is LVKZNSKQVBYTAR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-34-25(33)18-7-11-20(12-8-18)28-23(31)15-22-24(32)30(21-13-9-19(27)10-14-21)26(35)29(22)16-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3,(H,28,31)/t22-/m1/s1.

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

methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 508.00 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 40948593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).