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

C24H20N2O5S — CID 18837115

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

(5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837115) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837115
• Molecular Formula: C24H20N2O5S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.11
• IUPAC Name: (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1
• InChI: InChI=1S/C24H20N2O5S/c1-2-3-5-16-8-10-18(11-9-16)25-23(27)22(32-24(25)28)15-20-12-13-21(31-20)17-6-4-7-19(14-17)26(29)30/h4,6-15H,2-3,5H2,1H3/b22-15+
• InChIKey: FSAVBWBZGAEOMY-PXLXIMEGSA-N
• XLogP: 6.44
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18837115) is (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1.

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

The InChIKey is FSAVBWBZGAEOMY-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-2-3-5-16-8-10-18(11-9-16)25-23(27)22(32-24(25)28)15-20-12-13-21(31-20)17-6-4-7-19(14-17)26(29)30/h4,6-15H,2-3,5H2,1H3/b22-15+.

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

(5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.50 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).