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

C28H25N3O5S — CID 133223939

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

methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 133223939) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 133223939
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3cc(OC)ccc3OC)o2)cc1
• InChI: InChI=1S/C28H25N3O5S/c1-33-19-11-12-23(34-2)21(16-19)31-26(25(30-28(31)37)20-6-4-5-15-29-20)24-14-13-22(36-24)17-7-9-18(10-8-17)27(32)35-3/h4-16,25-26H,1-3H3,(H,30,37)
• InChIKey: FKSIKZJPWGKCAD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.32
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-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 133223939) is methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3c3cc(OC)ccc3OC)o2)cc1.

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

The InChIKey is FKSIKZJPWGKCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-33-19-11-12-23(34-2)21(16-19)31-26(25(30-28(31)37)20-6-4-5-15-29-20)24-14-13-22(36-24)17-7-9-18(10-8-17)27(32)35-3/h4-16,25-26H,1-3H3,(H,30,37).

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

methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 515.59 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-(2,5-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 133223939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).