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

C29H23FN2O5S — CID 11364566

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

(5E)-5-[1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11364566) has the molecular formula C29H23FN2O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is (5E)-5-[1-[4-[2-[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-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 11364566
• Molecular Formula: C29H23FN2O5S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.13
• IUPAC Name: (5E)-5-[1-[4-[2-[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)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H23FN2O5S/c1-17(27-28(34)31-29(35)38-27)18-9-13-21(14-10-18)36-15-16-37-26-24(19-7-11-20(30)12-8-19)32(2)23-6-4-3-5-22(23)25(26)33/h3-14H,15-16H2,1-2H3,(H,31,34,35)/b27-17+
• InChIKey: XSFNSTKKMDWDSK-WPWMEQJKSA-N
• XLogP: 5.52
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.52
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-[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-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione (CID 11364566) is (5E)-5-[1-[4-[2-[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-[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-[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)c3ccccc3c2=O)cc1.

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

The InChIKey is XSFNSTKKMDWDSK-WPWMEQJKSA-N. The full InChI is InChI=1S/C29H23FN2O5S/c1-17(27-28(34)31-29(35)38-27)18-9-13-21(14-10-18)36-15-16-37-26-24(19-7-11-20(30)12-8-19)32(2)23-6-4-3-5-22(23)25(26)33/h3-14H,15-16H2,1-2H3,(H,31,34,35)/b27-17+.

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

(5E)-5-[1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 530.58 g/mol, XLogP of 5.52, 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-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11364566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).