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

C25H19FN2O6S — CID 124664435

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

(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124664435) has the molecular formula C25H19FN2O6S and a molecular weight of 494.50 g/mol. Its IUPAC name is (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664435
• Molecular Formula: C25H19FN2O6S
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.09
• IUPAC Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H19FN2O6S/c1-33-22-12-16(9-10-21(22)34-15-17-5-4-7-19(11-17)28(31)32)13-23-24(29)27(25(30)35-23)14-18-6-2-3-8-20(18)26/h2-13H,14-15H2,1H3/b23-13+
• InChIKey: HCGGWHUQQWUQIY-YDZHTSKRSA-N
• XLogP: 5.56
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124664435) is (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is HCGGWHUQQWUQIY-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H19FN2O6S/c1-33-22-12-16(9-10-21(22)34-15-17-5-4-7-19(11-17)28(31)32)13-23-24(29)27(25(30)35-23)14-18-6-2-3-8-20(18)26/h2-13H,14-15H2,1H3/b23-13+.

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

(5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 494.50 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-fluorophenyl)methyl]-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).