methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C26H20FN3O3S — CID 133182492

About methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133182492) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133182492
• Molecular Formula: C26H20FN3O3S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.12
• IUPAC Name: methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1
• InChI: InChI=1S/C26H20FN3O3S/c1-32-25(31)17-11-9-16(10-12-17)21-13-14-22(33-21)24-23(19-7-4-5-15-28-19)29-26(34)30(24)20-8-3-2-6-18(20)27/h2-15,23-24H,1H3,(H,29,34)
• InChIKey: MCBFBYKGSXQFJK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133182492) is methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3ccccc3F)o2)cc1.

What is the InChIKey of methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is MCBFBYKGSXQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-32-25(31)17-11-9-16(10-12-17)21-13-14-22(33-21)24-23(19-7-4-5-15-28-19)29-26(34)30(24)20-8-3-2-6-18(20)27/h2-15,23-24H,1H3,(H,29,34).

What are the key properties of methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 473.53 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-(2-fluorophenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133182492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).