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

C30H30ClN3O6S — CID 4212160

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

ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4212160) has the molecular formula C30H30ClN3O6S and a molecular weight of 596.11 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4212160
• Molecular Formula: C30H30ClN3O6S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.15
• IUPAC Name: ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H30ClN3O6S/c1-4-40-29(37)20-9-11-22(12-10-20)32-27(35)18-24-28(36)34(23-7-5-6-21(31)17-23)30(41)33(24)15-14-19-8-13-25(38-2)26(16-19)39-3/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H,32,35)
• InChIKey: HUXMXLWHLNJUSX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4212160) is ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is HUXMXLWHLNJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O6S/c1-4-40-29(37)20-9-11-22(12-10-20)32-27(35)18-24-28(36)34(23-7-5-6-21(31)17-23)30(41)33(24)15-14-19-8-13-25(38-2)26(16-19)39-3/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H,32,35).

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

ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 596.11 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4212160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).