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

C24H16ClFN2O5S — CID 124667550

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667550) has the molecular formula C24H16ClFN2O5S and a molecular weight of 498.92 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667550
• Molecular Formula: C24H16ClFN2O5S
• Molecular Weight: 498.92 g/mol
• Exact Mass: 498.05
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C24H16ClFN2O5S/c25-21-12-18(26)7-6-17(21)13-27-23(29)22(34-24(27)30)11-16-2-1-3-20(10-16)33-14-15-4-8-19(9-5-15)28(31)32/h1-12H,13-14H2/b22-11+
• InChIKey: FVQJUDJNUJCAKE-SSDVNMTOSA-N
• XLogP: 6.20
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.92
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667550) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)N1Cc1ccc(F)cc1Cl.

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

The InChIKey is FVQJUDJNUJCAKE-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H16ClFN2O5S/c25-21-12-18(26)7-6-17(21)13-27-23(29)22(34-24(27)30)11-16-2-1-3-20(10-16)33-14-15-4-8-19(9-5-15)28(31)32/h1-12H,13-14H2/b22-11+.

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 498.92 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).