5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H26FNO5S — CID 42602154

About 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 42602154) has the molecular formula C27H26FNO5S and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 42602154
• Molecular Formula: C27H26FNO5S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.15
• IUPAC Name: 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(OCCO)c(F)cc1-c1cccc(COc2ccc(CC3SC(=O)NC3=O)cc2)c1C
• InChI: InChI=1S/C27H26FNO5S/c1-16-12-24(33-11-10-30)23(28)14-22(16)21-5-3-4-19(17(21)2)15-34-20-8-6-18(7-9-20)13-25-26(31)29-27(32)35-25/h3-9,12,14,25,30H,10-11,13,15H2,1-2H3,(H,29,31,32)
• InChIKey: ONLZMKIFNDUOCM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 42602154) is 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(OCCO)c(F)cc1-c1cccc(COc2ccc(CC3SC(=O)NC3=O)cc2)c1C.

What is the InChIKey of 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ONLZMKIFNDUOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5S/c1-16-12-24(33-11-10-30)23(28)14-22(16)21-5-3-4-19(17(21)2)15-34-20-8-6-18(7-9-20)13-25-26(31)29-27(32)35-25/h3-9,12,14,25,30H,10-11,13,15H2,1-2H3,(H,29,31,32).

What are the key properties of 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[3-[5-fluoro-4-(2-hydroxyethoxy)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 42602154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).