5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

C38H36N4O7S2 — CID 123509107

About 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione

5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 123509107) has the molecular formula C38H36N4O7S2 and a molecular weight of 724.86 g/mol. Its IUPAC name is 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 123509107
• Molecular Formula: C38H36N4O7S2
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.20
• IUPAC Name: 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione
• SMILES: CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(CCOc5ccc(CC6(C)SC(=O)NC6=O)cc5)nc4)c3O)cc2)nc1
• InChI: InChI=1S/C38H36N4O7S2/c1-3-24-9-15-31(40-20-24)32(43)23-49-30-11-5-25(6-12-30)18-33-34(44)42(37(47)50-33)22-27-4-10-28(39-21-27)16-17-48-29-13-7-26(8-14-29)19-38(2)35(45)41-36(46)51-38/h4-15,20-21,44H,3,16-19,22-23H2,1-2H3,(H,41,45,46)
• InChIKey: JBKGKHCRXAGJHC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 149.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione (CID 123509107) is 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(CCOc5ccc(CC6(C)SC(=O)NC6=O)cc5)nc4)c3O)cc2)nc1.

What is the InChIKey of 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is JBKGKHCRXAGJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O7S2/c1-3-24-9-15-31(40-20-24)32(43)23-49-30-11-5-25(6-12-30)18-33-34(44)42(37(47)50-33)22-27-4-10-28(39-21-27)16-17-48-29-13-7-26(8-14-29)19-38(2)35(45)41-36(46)51-38/h4-15,20-21,44H,3,16-19,22-23H2,1-2H3,(H,41,45,46).

What are the key properties of 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 724.86 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[5-[[5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]methyl]-2-pyridinyl]ethoxy]phenyl]methyl]-5-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123509107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).