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

C27H24ClN3O4S — CID 4140240

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

methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4140240) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4140240
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H24ClN3O4S/c1-35-26(34)20-9-13-22(14-10-20)29-24(32)15-23-25(33)31(17-18-5-3-2-4-6-18)27(36)30(23)16-19-7-11-21(28)12-8-19/h2-14,23H,15-17H2,1H3,(H,29,32)
• InChIKey: HBWDSWWJCPPLDI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.65
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-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4140240) is methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is HBWDSWWJCPPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-35-26(34)20-9-13-22(14-10-20)29-24(32)15-23-25(33)31(17-18-5-3-2-4-6-18)27(36)30(23)16-19-7-11-21(28)12-8-19/h2-14,23H,15-17H2,1H3,(H,29,32).

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

methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 522.03 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4140240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).