(5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C23H16FN3O4S — CID 137034526

About (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137034526) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137034526
• Molecular Formula: C23H16FN3O4S
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.08
• IUPAC Name: (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H16FN3O4S/c24-17-6-8-18(9-7-17)25-23-26-22(28)21(32-23)13-15-4-10-20(11-5-15)31-14-16-2-1-3-19(12-16)27(29)30/h1-13H,14H2,(H,25,26,28)/b21-13+
• InChIKey: GZASRQOAILNPRB-FYJGNVAPSA-N
• XLogP: 5.20
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137034526) is (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is GZASRQOAILNPRB-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c24-17-6-8-18(9-7-17)25-23-26-22(28)21(32-23)13-15-4-10-20(11-5-15)31-14-16-2-1-3-19(12-16)27(29)30/h1-13H,14H2,(H,25,26,28)/b21-13+.

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

(5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 449.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-fluorophenyl)imino-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137034526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).