5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H29NO7S — CID 130308105

About 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 130308105) has the molecular formula C26H29NO7S and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 130308105
• Molecular Formula: C26H29NO7S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.17
• IUPAC Name: 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)OCC2=C(C(C)C)OC(O)O2)cc1
• InChI: InChI=1S/C26H29NO7S/c1-15(2)23-21(33-26(30)34-23)14-32-20(18-8-4-16(3)5-9-18)13-31-19-10-6-17(7-11-19)12-22-24(28)27-25(29)35-22/h4-11,15,20,22,26,30H,12-14H2,1-3H3,(H,27,28,29)
• InChIKey: GTUFEUVJXWEGSN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 130308105) is 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(COc2ccc(CC3SC(=O)NC3=O)cc2)OCC2=C(C(C)C)OC(O)O2)cc1.

What is the InChIKey of 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is GTUFEUVJXWEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7S/c1-15(2)23-21(33-26(30)34-23)14-32-20(18-8-4-16(3)5-9-18)13-31-19-10-6-17(7-11-19)12-22-24(28)27-25(29)35-22/h4-11,15,20,22,26,30H,12-14H2,1-3H3,(H,27,28,29).

What are the key properties of 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 499.59 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130308105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).