5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

C28H23N3O7S — CID 133178274

About 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 133178274) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 133178274
• Molecular Formula: C28H23N3O7S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.13
• IUPAC Name: 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c(OC)c1
• InChI: InChI=1S/C28H23N3O7S/c1-36-18-6-7-20(23(14-18)37-2)31-25(24(30-28(31)39)19-5-3-4-10-29-19)22-9-8-21(38-22)15-11-16(26(32)33)13-17(12-15)27(34)35/h3-14,24-25H,1-2H3,(H,30,39)(H,32,33)(H,34,35)
• InChIKey: JLQOJCCKLWVNGG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 133178274) is 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3cc(C(=O)O)cc(C(=O)O)c3)o2)c(OC)c1.

What is the InChIKey of 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is JLQOJCCKLWVNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O7S/c1-36-18-6-7-20(23(14-18)37-2)31-25(24(30-28(31)39)19-5-3-4-10-29-19)22-9-8-21(38-22)15-11-16(26(32)33)13-17(12-15)27(34)35/h3-14,24-25H,1-2H3,(H,30,39)(H,32,33)(H,34,35).

What are the key properties of 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 545.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-(2,4-dimethoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 133178274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).