5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H24N2O5S — CID 73100648

About 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 73100648) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 73100648
• Molecular Formula: C29H24N2O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.14
• IUPAC Name: 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2c(OCCOc3ccc(C=C4SC(=O)NC4=O)cc3)c(=O)c3ccccc3n2C)cc1
• InChI: InChI=1S/C29H24N2O5S/c1-18-7-11-20(12-8-18)25-27(26(32)22-5-3-4-6-23(22)31(25)2)36-16-15-35-21-13-9-19(10-14-21)17-24-28(33)30-29(34)37-24/h3-14,17H,15-16H2,1-2H3,(H,30,33,34)
• InChIKey: MEPYUDDSIDMTMX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.30
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-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 73100648) is 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2c(OCCOc3ccc(C=C4SC(=O)NC4=O)cc3)c(=O)c3ccccc3n2C)cc1.

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

The InChIKey is MEPYUDDSIDMTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-18-7-11-20(12-8-18)25-27(26(32)22-5-3-4-6-23(22)31(25)2)36-16-15-35-21-13-9-19(10-14-21)17-24-28(33)30-29(34)37-24/h3-14,17H,15-16H2,1-2H3,(H,30,33,34).

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

5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 512.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[1-methyl-2-(4-methylphenyl)-4-oxoquinolin-3-yl]oxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73100648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).