3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

C29H26N4O5S — CID 133209549

About 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid

3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133209549) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133209549
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(C(=O)O)c2)o1
• InChI: InChI=1S/C29H26N4O5S/c1-37-23-11-3-2-9-20(23)31-25(34)14-16-33-27(26(32-29(33)39)21-10-4-5-15-30-21)24-13-12-22(38-24)18-7-6-8-19(17-18)28(35)36/h2-13,15,17,26-27H,14,16H2,1H3,(H,31,34)(H,32,39)(H,35,36)
• InChIKey: HRWUAFORZYPZQD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 116.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.05
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 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133209549) is 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is COc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2cccc(C(=O)O)c2)o1.

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

The InChIKey is HRWUAFORZYPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-37-23-11-3-2-9-20(23)31-25(34)14-16-33-27(26(32-29(33)39)21-10-4-5-15-30-21)24-13-12-22(38-24)18-7-6-8-19(17-18)28(35)36/h2-13,15,17,26-27H,14,16H2,1H3,(H,31,34)(H,32,39)(H,35,36).

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

3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 542.62 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-(2-methoxyanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133209549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).