ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C29H28FN3O5S — CID 1045978

About ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 1045978) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 1045978
• Molecular Formula: C29H28FN3O5S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.17
• IUPAC Name: ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-6-10-22(11-7-20)31-26(34)18-25-27(35)33(23-12-14-24(37-2)15-13-23)29(39)32(25)17-16-19-4-8-21(30)9-5-19/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)/t25-/m0/s1
• InChIKey: ILWBXHCILIYYFL-VWLOTQADSA-N
• XLogP: 4.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 1045978) is ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccc(F)cc2)cc1.

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

The InChIKey is ILWBXHCILIYYFL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-6-10-22(11-7-20)31-26(34)18-25-27(35)33(23-12-14-24(37-2)15-13-23)29(39)32(25)17-16-19-4-8-21(30)9-5-19/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)/t25-/m0/s1.

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

ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 549.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4S)-3-[2-(4-fluorophenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1045978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).