5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C30H26N6O5S — CID 168747353

About 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 168747353) has the molecular formula C30H26N6O5S and a molecular weight of 582.64 g/mol. Its IUPAC name is 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 168747353
• Molecular Formula: C30H26N6O5S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.17
• IUPAC Name: 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(-c2cccc(CC3SC(=O)NC3=O)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1
• InChI: InChI=1S/C30H26N6O5S/c1-3-41-23-15-20(19-6-4-5-18(13-19)14-24-28(37)33-30(39)42-24)9-12-22(23)26-31-27-25(29(38)32-26)34-35-36(27)16-17-7-10-21(40-2)11-8-17/h4-13,15,24H,3,14,16H2,1-2H3,(H,31,32,38)(H,33,37,39)
• InChIKey: BZPIRKOLVDQKRS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 168747353) is 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(-c2cccc(CC3SC(=O)NC3=O)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1.

What is the InChIKey of 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BZPIRKOLVDQKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O5S/c1-3-41-23-15-20(19-6-4-5-18(13-19)14-24-28(37)33-30(39)42-24)9-12-22(23)26-31-27-25(29(38)32-26)34-35-36(27)16-17-7-10-21(40-2)11-8-17/h4-13,15,24H,3,14,16H2,1-2H3,(H,31,32,38)(H,33,37,39).

What are the key properties of 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 582.64 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 168747353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).