(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H18N2O6S — CID 124665006

About (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124665006) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124665006
• Molecular Formula: C23H18N2O6S
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.09
• IUPAC Name: (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)o1
• InChI: InChI=1S/C23H18N2O6S/c1-14-3-5-15(6-4-14)13-24-22(26)21(32-23(24)27)12-17-8-10-19(31-17)18-9-7-16(25(28)29)11-20(18)30-2/h3-12H,13H2,1-2H3/b21-12+
• InChIKey: LTPQKDMIBXJOHT-CIAFOILYSA-N
• XLogP: 5.41
• TPSA: 102.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124665006) is (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O)o1.

What is the InChIKey of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LTPQKDMIBXJOHT-CIAFOILYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-14-3-5-15(6-4-14)13-24-22(26)21(32-23(24)27)12-17-8-10-19(31-17)18-9-7-16(25(28)29)11-20(18)30-2/h3-12H,13H2,1-2H3/b21-12+.

What are the key properties of (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).