4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C29H26N4O5S — CID 133243563

About 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133243563) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133243563
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C
• InChI: InChI=1S/C29H26N4O5S/c1-17-15-20(10-11-21(17)31-25(34)16-37-2)33-27(26(32-29(33)39)22-5-3-4-14-30-22)24-13-12-23(38-24)18-6-8-19(9-7-18)28(35)36/h3-15,26-27H,16H2,1-2H3,(H,31,34)(H,32,39)(H,35,36)
• InChIKey: DXWFZKCFACSJLH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.11
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 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133243563) is 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1C.

What is the InChIKey of 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The InChIKey is DXWFZKCFACSJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-17-15-20(10-11-21(17)31-25(34)16-37-2)33-27(26(32-29(33)39)22-5-3-4-14-30-22)24-13-12-23(38-24)18-6-8-19(9-7-18)28(35)36/h3-15,26-27H,16H2,1-2H3,(H,31,34)(H,32,39)(H,35,36).

What are the key properties of 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 542.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[4-[(2-methoxyacetyl)amino]-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133243563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).