5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C26H20FNO4S — CID 1317981

About 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1317981) has the molecular formula C26H20FNO4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1317981
• Molecular Formula: C26H20FNO4S
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.11
• IUPAC Name: 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(C(=O)CN2C(=O)SC(=Cc3ccccc3OCc3ccccc3F)C2=O)cc1
• InChI: InChI=1S/C26H20FNO4S/c1-17-10-12-18(13-11-17)22(29)15-28-25(30)24(33-26(28)31)14-19-6-3-5-9-23(19)32-16-20-7-2-4-8-21(20)27/h2-14H,15-16H2,1H3
• InChIKey: YXSNTTZNRJYIPM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 1317981) is 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(C(=O)CN2C(=O)SC(=Cc3ccccc3OCc3ccccc3F)C2=O)cc1.

What is the InChIKey of 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YXSNTTZNRJYIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO4S/c1-17-10-12-18(13-11-17)22(29)15-28-25(30)24(33-26(28)31)14-19-6-3-5-9-23(19)32-16-20-7-2-4-8-21(20)27/h2-14H,15-16H2,1H3.

What are the key properties of 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 461.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1317981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).