(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C24H19FN4O5S — CID 126246667

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126246667) has the molecular formula C24H19FN4O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126246667
• Molecular Formula: C24H19FN4O5S
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.11
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C24H19FN4O5S/c1-3-28-23(30)21(35-24(28)27-17-7-5-16(25)6-8-17)13-15-4-10-19(20(12-15)33-2)34-22-11-9-18(14-26-22)29(31)32/h4-14H,3H2,1-2H3/b21-13+,27-24-
• InChIKey: PZQOOCVQYWXWGM-CIFGJUBISA-N
• XLogP: 5.55
• TPSA: 107.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126246667) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is PZQOOCVQYWXWGM-CIFGJUBISA-N. The full InChI is InChI=1S/C24H19FN4O5S/c1-3-28-23(30)21(35-24(28)27-17-7-5-16(25)6-8-17)13-15-4-10-19(20(12-15)33-2)34-22-11-9-18(14-26-22)29(31)32/h4-14H,3H2,1-2H3/b21-13+,27-24-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 494.50 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126246667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).