methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C26H30N4O5S — CID 4637514

About methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 4637514) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 4637514
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C26H30N4O5S/c1-34-25(33)19-8-10-20(11-9-19)27-23(31)18-22-24(32)30(21-6-3-2-4-7-21)26(36)29(22)13-5-12-28-14-16-35-17-15-28/h2-4,6-11,22H,5,12-18H2,1H3,(H,27,31)
• InChIKey: PHKLSLGCBHDJGL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.53
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 methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 4637514) is methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCOCC2)cc1.

What is the InChIKey of methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is PHKLSLGCBHDJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-34-25(33)19-8-10-20(11-9-19)27-23(31)18-22-24(32)30(21-6-3-2-4-7-21)26(36)29(22)13-5-12-28-14-16-35-17-15-28/h2-4,6-11,22H,5,12-18H2,1H3,(H,27,31).

What are the key properties of methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 510.62 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-(3-morpholin-4-ylpropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 4637514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).