methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C25H27FN4O5S — CID 28592935

About methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 28592935) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 28592935
• Molecular Formula: C25H27FN4O5S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C25H27FN4O5S/c1-34-24(33)17-2-6-19(7-3-17)27-22(31)16-21-23(32)30(20-8-4-18(26)5-9-20)25(36)29(21)11-10-28-12-14-35-15-13-28/h2-9,21H,10-16H2,1H3,(H,27,31)/t21-/m0/s1
• InChIKey: SAUOHVPUYBKBNN-NRFANRHFSA-N
• XLogP: 2.28
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.28
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-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 28592935) is methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCN2CCOCC2)cc1.

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

The InChIKey is SAUOHVPUYBKBNN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-34-24(33)17-2-6-19(7-3-17)27-22(31)16-21-23(32)30(20-8-4-18(26)5-9-20)25(36)29(21)11-10-28-12-14-35-15-13-28/h2-9,21H,10-16H2,1H3,(H,27,31)/t21-/m0/s1.

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

methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 514.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 28592935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).