(5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C29H22F2N2O5S — CID 11284236

About (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11284236) has the molecular formula C29H22F2N2O5S and a molecular weight of 548.57 g/mol. Its IUPAC name is (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11284236
• Molecular Formula: C29H22F2N2O5S
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.12
• IUPAC Name: (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C/C(=C1\SC(=O)NC1=O)c1ccc(OCCOc2c(-c3ccc(F)cc3)n(C)c3ccc(F)cc3c2=O)cc1
• InChI: InChI=1S/C29H22F2N2O5S/c1-16(27-28(35)32-29(36)39-27)17-5-10-21(11-6-17)37-13-14-38-26-24(18-3-7-19(30)8-4-18)33(2)23-12-9-20(31)15-22(23)25(26)34/h3-12,15H,13-14H2,1-2H3,(H,32,35,36)/b27-16+
• InChIKey: AJSIHQRHIYSNDL-JVWAILMASA-N
• XLogP: 5.66
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 11284236) is (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is C/C(=C1\SC(=O)NC1=O)c1ccc(OCCOc2c(-c3ccc(F)cc3)n(C)c3ccc(F)cc3c2=O)cc1.

What is the InChIKey of (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is AJSIHQRHIYSNDL-JVWAILMASA-N. The full InChI is InChI=1S/C29H22F2N2O5S/c1-16(27-28(35)32-29(36)39-27)17-5-10-21(11-6-17)37-13-14-38-26-24(18-3-7-19(30)8-4-18)33(2)23-12-9-20(31)15-22(23)25(26)34/h3-12,15H,13-14H2,1-2H3,(H,32,35,36)/b27-16+.

What are the key properties of (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[1-[4-[2-[6-fluoro-2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11284236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).