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

C28H35N5O4S — CID 46505428

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

ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 46505428) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 46505428
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C28H35N5O4S/c1-4-37-27(36)21-7-9-22(10-8-21)29-25(34)19-24-26(35)33(23-11-5-20(2)6-12-23)28(38)32(24)18-17-31-15-13-30(3)14-16-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,34)
• InChIKey: UJXANAKVRLPNDO-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.75
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-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 46505428) is ethyl 4-[[2-[1-(4-methylphenyl)-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-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=S)N2CCN2CCN(C)CC2)cc1.

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

The InChIKey is UJXANAKVRLPNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-4-37-27(36)21-7-9-22(10-8-21)29-25(34)19-24-26(35)33(23-11-5-20(2)6-12-23)28(38)32(24)18-17-31-15-13-30(3)14-16-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,34).

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

ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 537.69 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-(4-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 46505428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).