5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

C29H21F3N2O5S — CID 72769032

About 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione

5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72769032) has the molecular formula C29H21F3N2O5S and a molecular weight of 566.56 g/mol. Its IUPAC name is 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 72769032
• Molecular Formula: C29H21F3N2O5S
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.11
• IUPAC Name: 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(=C1SC(=O)NC1=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(F)ccc3c2=O)cc1
• InChI: InChI=1S/C29H21F3N2O5S/c1-15(27-28(36)33-29(37)40-27)16-3-7-19(8-4-16)38-11-12-39-26-24(17-5-10-21(31)22(32)13-17)34(2)23-14-18(30)6-9-20(23)25(26)35/h3-10,13-14H,11-12H2,1-2H3,(H,33,36,37)
• InChIKey: LSEQKOKAYOBTNH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	5.79
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 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 72769032) is 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is CC(=C1SC(=O)NC1=O)c1ccc(OCCOc2c(-c3ccc(F)c(F)c3)n(C)c3cc(F)ccc3c2=O)cc1.

What is the InChIKey of 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LSEQKOKAYOBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O5S/c1-15(27-28(36)33-29(37)40-27)16-3-7-19(8-4-16)38-11-12-39-26-24(17-5-10-21(31)22(32)13-17)34(2)23-14-18(30)6-9-20(23)25(26)35/h3-10,13-14H,11-12H2,1-2H3,(H,33,36,37).

What are the key properties of 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione?

5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 566.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[2-(3,4-difluorophenyl)-7-fluoro-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72769032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).