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

C25H19ClFNO3S — CID 124667567

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667567) has the molecular formula C25H19ClFNO3S and a molecular weight of 467.95 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667567
• Molecular Formula: C25H19ClFNO3S
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.08
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c1
• InChI: InChI=1S/C25H19ClFNO3S/c1-16-5-4-6-17(11-16)15-31-22-8-3-2-7-18(22)12-23-24(29)28(25(30)32-23)14-19-9-10-20(27)13-21(19)26/h2-13H,14-15H2,1H3/b23-12+
• InChIKey: FBOKJFOHEPEBIW-FSJBWODESA-N
• XLogP: 6.60
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667567) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c1.

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

The InChIKey is FBOKJFOHEPEBIW-FSJBWODESA-N. The full InChI is InChI=1S/C25H19ClFNO3S/c1-16-5-4-6-17(11-16)15-31-22-8-3-2-7-18(22)12-23-24(29)28(25(30)32-23)14-19-9-10-20(27)13-21(19)26/h2-13H,14-15H2,1H3/b23-12+.

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.95 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).