(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C23H18FN3O4S — CID 126252261

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126252261) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126252261
• Molecular Formula: C23H18FN3O4S
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.10
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C23H18FN3O4S/c1-3-26-22(28)21(32-23(26)25-17-8-6-16(24)7-9-17)13-18-10-11-20(31-18)15-5-4-14(2)19(12-15)27(29)30/h4-13H,3H2,1-2H3/b21-13+,25-23-
• InChIKey: DPELEGVEPUSQLS-RRJMXWIWSA-N
• XLogP: 5.93
• TPSA: 88.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
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)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 126252261) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is DPELEGVEPUSQLS-RRJMXWIWSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-3-26-22(28)21(32-23(26)25-17-8-6-16(24)7-9-17)13-18-10-11-20(31-18)15-5-4-14(2)19(12-15)27(29)30/h4-13H,3H2,1-2H3/b21-13+,25-23-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 451.48 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).