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

C23H18N4O4S — CID 18842884

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

(2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18842884) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18842884
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C23H18N4O4S/c1-3-12-26-22(28)20(32-23(26)25-21-9-4-6-15(2)24-21)14-18-10-11-19(31-18)16-7-5-8-17(13-16)27(29)30/h3-11,13-14H,1,12H2,2H3/b20-14+,25-23+
• InChIKey: JRSQVKVGZIRCRH-YJECAWTJSA-N
• XLogP: 5.35
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18842884) is (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1cccc(C)n1.

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

The InChIKey is JRSQVKVGZIRCRH-YJECAWTJSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-3-12-26-22(28)20(32-23(26)25-21-9-4-6-15(2)24-21)14-18-10-11-19(31-18)16-7-5-8-17(13-16)27(29)30/h3-11,13-14H,1,12H2,2H3/b20-14+,25-23+.

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

(2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 446.49 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).