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

C28H26N4O3S — CID 133242152

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

3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (PubChem CID 133242152) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• PubChem CID: 133242152
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1
• InChI: InChI=1S/C28H26N4O3S/c33-27(34)20-9-6-8-19(18-20)23-13-14-24(35-23)26-25(22-12-4-5-15-30-22)31-28(36)32(26)17-7-16-29-21-10-2-1-3-11-21/h1-6,8-15,18,25-26,29H,7,16-17H2,(H,31,36)(H,33,34)
• InChIKey: PYSVAAUGTUHAOT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 90.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid (CID 133242152) is 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(C3C(c4ccccn4)NC(=S)N3CCCNc3ccccc3)o2)c1.

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

The InChIKey is PYSVAAUGTUHAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c33-27(34)20-9-6-8-19(18-20)23-13-14-24(35-23)26-25(22-12-4-5-15-30-22)31-28(36)32(26)17-7-16-29-21-10-2-1-3-11-21/h1-6,8-15,18,25-26,29H,7,16-17H2,(H,31,36)(H,33,34).

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

3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid has a molecular weight of 498.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(3-anilinopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 133242152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).