ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C35H41N5O6S — CID 46504293

About ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 46504293) has the molecular formula C35H41N5O6S and a molecular weight of 659.81 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 46504293
• Molecular Formula: C35H41N5O6S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.28
• IUPAC Name: ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(c4ccc(OC)cc4)CC3)C2=S)cc1
• InChI: InChI=1S/C35H41N5O6S/c1-4-46-34(43)25-6-10-28(11-7-25)40-33(42)31(24-32(41)36-26-8-14-29(44-2)15-9-26)39(35(40)47)19-5-18-37-20-22-38(23-21-37)27-12-16-30(45-3)17-13-27/h6-17,31H,4-5,18-24H2,1-3H3,(H,36,41)
• InChIKey: PUVQHTRFMXCNQQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 46504293) is ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(c4ccc(OC)cc4)CC3)C2=S)cc1.

What is the InChIKey of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is PUVQHTRFMXCNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6S/c1-4-46-34(43)25-6-10-28(11-7-25)40-33(42)31(24-32(41)36-26-8-14-29(44-2)15-9-26)39(35(40)47)19-5-18-37-20-22-38(23-21-37)27-12-16-30(45-3)17-13-27/h6-17,31H,4-5,18-24H2,1-3H3,(H,36,41).

What are the key properties of ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 659.81 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 46504293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).