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

C27H21N3O6S — CID 133156074

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

5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 133156074) has the molecular formula C27H21N3O6S and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 133156074
• Molecular Formula: C27H21N3O6S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.12
• IUPAC Name: 5-[5-[3-(4-methoxyphenyl)-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)cc1
• InChI: InChI=1S/C27H21N3O6S/c1-35-19-7-5-18(6-8-19)30-24(23(29-27(30)37)20-4-2-3-11-28-20)22-10-9-21(36-22)15-12-16(25(31)32)14-17(13-15)26(33)34/h2-14,23-24H,1H3,(H,29,37)(H,31,32)(H,33,34)
• InChIKey: LPIHBYKJFRPHEK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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 5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 133156074) is 5-[5-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[3-(4-methoxyphenyl)-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)cc1.

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

The InChIKey is LPIHBYKJFRPHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6S/c1-35-19-7-5-18(6-8-19)30-24(23(29-27(30)37)20-4-2-3-11-28-20)22-10-9-21(36-22)15-12-16(25(31)32)14-17(13-15)26(33)34/h2-14,23-24H,1H3,(H,29,37)(H,31,32)(H,33,34).

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

5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-(4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 133156074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).