ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C29H37N5O5S — CID 98185216

About ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 98185216) has the molecular formula C29H37N5O5S and a molecular weight of 567.71 g/mol. Its IUPAC name is ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 98185216
• Molecular Formula: C29H37N5O5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.25
• IUPAC Name: ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C29H37N5O5S/c1-4-38-24-12-10-23(11-13-24)34-27(36)25(33(29(34)40)19-18-32-16-14-31(3)15-17-32)20-26(35)30-22-8-6-21(7-9-22)28(37)39-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,30,35)/t25-/m1/s1
• InChIKey: ATLGHMHIFSYPPX-RUZDIDTESA-N
• XLogP: 2.84
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 98185216) is ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2CCN2CCN(C)CC2)cc1.

What is the InChIKey of ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is ATLGHMHIFSYPPX-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N5O5S/c1-4-38-24-12-10-23(11-13-24)34-27(36)25(33(29(34)40)19-18-32-16-14-31(3)15-17-32)20-26(35)30-22-8-6-21(7-9-22)28(37)39-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,30,35)/t25-/m1/s1.

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

ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 567.71 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4R)-1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98185216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).