5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H23NO5S — CID 10310674

About 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10310674) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10310674
• Molecular Formula: C26H23NO5S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.13
• IUPAC Name: 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)cc(OC)c1
• InChI: InChI=1S/C26H23NO5S/c1-30-22-13-19(14-23(16-22)31-2)4-3-17-5-9-20(10-6-17)32-21-11-7-18(8-12-21)15-24-25(28)27-26(29)33-24/h3-14,16,24H,15H2,1-2H3,(H,27,28,29)/b4-3-
• InChIKey: FMYWTYVFYLFWDN-ARJAWSKDSA-N
• XLogP: 5.56
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10310674) is 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C\c2ccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)cc2)cc(OC)c1.

What is the InChIKey of 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is FMYWTYVFYLFWDN-ARJAWSKDSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-30-22-13-19(14-23(16-22)31-2)4-3-17-5-9-20(10-6-17)32-21-11-7-18(8-12-21)15-24-25(28)27-26(29)33-24/h3-14,16,24H,15H2,1-2H3,(H,27,28,29)/b4-3-.

What are the key properties of 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 461.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10310674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).