(2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C23H20N4O4S — CID 18842784

About (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842784) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18842784
• Molecular Formula: C23H20N4O4S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.12
• IUPAC Name: (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C23H20N4O4S/c1-4-26-22(28)20(32-23(26)25-21-7-5-6-15(3)24-21)13-16-9-11-19(31-16)17-10-8-14(2)12-18(17)27(29)30/h5-13H,4H2,1-3H3/b20-13+,25-23+
• InChIKey: QADGDWNRVMNYNU-OYPKHVMMSA-N
• XLogP: 5.49
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	5.49
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 (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842784) is (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C)n1.

What is the InChIKey of (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The InChIKey is QADGDWNRVMNYNU-OYPKHVMMSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-4-26-22(28)20(32-23(26)25-21-7-5-6-15(3)24-21)13-16-9-11-19(31-16)17-10-8-14(2)12-18(17)27(29)30/h5-13H,4H2,1-3H3/b20-13+,25-23+.

What are the key properties of (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

(2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 448.50 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).