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

C24H18FN3O5S — CID 137034563

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

(5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137034563) has the molecular formula C24H18FN3O5S and a molecular weight of 479.49 g/mol. Its IUPAC name is (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 137034563
• Molecular Formula: C24H18FN3O5S
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.10
• IUPAC Name: (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18FN3O5S/c1-32-21-12-15(5-10-20(21)33-14-16-3-2-4-19(11-16)28(30)31)13-22-23(29)27-24(34-22)26-18-8-6-17(25)7-9-18/h2-13H,14H2,1H3,(H,26,27,29)/b22-13+
• InChIKey: CURJITGIDONNNT-LPYMAVHISA-N
• XLogP: 5.21
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137034563) is (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is CURJITGIDONNNT-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18FN3O5S/c1-32-21-12-15(5-10-20(21)33-14-16-3-2-4-19(11-16)28(30)31)13-22-23(29)27-24(34-22)26-18-8-6-17(25)7-9-18/h2-13H,14H2,1H3,(H,26,27,29)/b22-13+.

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

(5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 479.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137034563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).