5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H23N3O4S — CID 22124905

About 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22124905) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22124905
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C25H23N3O4S/c1-17(19-6-8-20(9-7-19)21-3-2-12-26-16-21)28-32-14-13-31-22-10-4-18(5-11-22)15-23-24(29)27-25(30)33-23/h2-12,16,23H,13-15H2,1H3,(H,27,29,30)/b28-17+
• InChIKey: YAZFIPQSBZHREQ-OGLMXYFKSA-N
• XLogP: 4.46
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 22124905) is 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is C/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2cccnc2)cc1.

What is the InChIKey of 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YAZFIPQSBZHREQ-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-17(19-6-8-20(9-7-19)21-3-2-12-26-16-21)28-32-14-13-31-22-10-4-18(5-11-22)15-23-24(29)27-25(30)33-23/h2-12,16,23H,13-15H2,1H3,(H,27,29,30)/b28-17+.

What are the key properties of 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 461.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[(E)-1-(4-pyridin-3-ylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22124905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).