(5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

C25H22N4O4S — CID 18842576

About (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (PubChem CID 18842576) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 18842576
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2cccnc2)N1C1CCCCC1
• InChI: InChI=1S/C25H22N4O4S/c30-24-23(15-21-12-13-22(33-21)17-8-10-20(11-9-17)29(31)32)34-25(27-18-5-4-14-26-16-18)28(24)19-6-2-1-3-7-19/h4-5,8-16,19H,1-3,6-7H2/b23-15+,27-25-
• InChIKey: IEISTADWPDPERT-WNIMSWJZSA-N
• XLogP: 6.19
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
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)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one (CID 18842576) is (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C(=N\c2cccnc2)N1C1CCCCC1.

What is the InChIKey of (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

The InChIKey is IEISTADWPDPERT-WNIMSWJZSA-N. The full InChI is InChI=1S/C25H22N4O4S/c30-24-23(15-21-12-13-22(33-21)17-8-10-20(11-9-17)29(31)32)34-25(27-18-5-4-14-26-16-18)28(24)19-6-2-1-3-7-19/h4-5,8-16,19H,1-3,6-7H2/b23-15+,27-25-.

What are the key properties of (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one?

(5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one has a molecular weight of 474.54 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-cyclohexyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).