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

C31H29Cl2N3O6S — CID 5128578

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

ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 5128578) has the molecular formula C31H29Cl2N3O6S and a molecular weight of 642.56 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 5128578
• Molecular Formula: C31H29Cl2N3O6S
• Molecular Weight: 642.56 g/mol
• Exact Mass: 641.12
• IUPAC Name: ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C31H29Cl2N3O6S/c1-3-41-29(39)20-6-11-23(12-7-20)34-27(37)18-26-28(38)36(24-13-8-21(9-14-24)30(40)42-4-2)31(43)35(26)16-15-19-5-10-22(32)17-25(19)33/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,34,37)
• InChIKey: FCXCPSRJJLHNGM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.56
LogP ≤ 5	5.92
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-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 5128578) is ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is FCXCPSRJJLHNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O6S/c1-3-41-29(39)20-6-11-23(12-7-20)34-27(37)18-26-28(38)36(24-13-8-21(9-14-24)30(40)42-4-2)31(43)35(26)16-15-19-5-10-22(32)17-25(19)33/h5-14,17,26H,3-4,15-16,18H2,1-2H3,(H,34,37).

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

ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 642.56 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethoxycarbonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5128578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).