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

C29H28ClN3O4S — CID 4138871

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

ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4138871) has the molecular formula C29H28ClN3O4S and a molecular weight of 550.08 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4138871
• Molecular Formula: C29H28ClN3O4S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.15
• IUPAC Name: ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H28ClN3O4S/c1-2-37-28(36)22-10-14-24(15-11-22)31-26(34)18-25-27(35)32(17-16-20-6-4-3-5-7-20)29(38)33(25)19-21-8-12-23(30)13-9-21/h3-15,25H,2,16-19H2,1H3,(H,31,34)
• InChIKey: ZSMYMKGCAUVFBV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.09
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 ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4138871) is ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2ccc(Cl)cc2)cc1.

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

The InChIKey is ZSMYMKGCAUVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4S/c1-2-37-28(36)22-10-14-24(15-11-22)31-26(34)18-25-27(35)32(17-16-20-6-4-3-5-7-20)29(38)33(25)19-21-8-12-23(30)13-9-21/h3-15,25H,2,16-19H2,1H3,(H,31,34).

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

ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 550.08 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-5-oxo-1-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4138871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).