ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C36H40FN5O6S — CID 46505561

About ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 46505561) has the molecular formula C36H40FN5O6S and a molecular weight of 689.81 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 46505561
• Molecular Formula: C36H40FN5O6S
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.27
• IUPAC Name: ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-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)N2CCCN2CCN(c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C36H40FN5O6S/c1-3-47-34(45)25-6-12-28(13-7-25)38-32(43)24-31-33(44)42(30-14-8-26(9-15-30)35(46)48-4-2)36(49)41(31)19-5-18-39-20-22-40(23-21-39)29-16-10-27(37)11-17-29/h6-17,31H,3-5,18-24H2,1-2H3,(H,38,43)
• InChIKey: FBWVNDJLHRRPOU-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 46505561) is ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-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)N2CCCN2CCN(c3ccc(F)cc3)CC2)cc1.

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

The InChIKey is FBWVNDJLHRRPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O6S/c1-3-47-34(45)25-6-12-28(13-7-25)38-32(43)24-31-33(44)42(30-14-8-26(9-15-30)35(46)48-4-2)36(49)41(31)19-5-18-39-20-22-40(23-21-39)29-16-10-27(37)11-17-29/h6-17,31H,3-5,18-24H2,1-2H3,(H,38,43).

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

ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 689.81 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-(4-ethoxycarbonylphenyl)-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 46505561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).