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

C23H23N3O6S — CID 126347256

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

(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126347256) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126347256
• Molecular Formula: C23H23N3O6S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.13
• IUPAC Name: (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H23N3O6S/c1-14-7-9-24(10-8-14)21(27)13-25-22(28)20(33-23(25)29)12-16-4-6-19(32-16)17-5-3-15(2)11-18(17)26(30)31/h3-6,11-12,14H,7-10,13H2,1-2H3/b20-12+
• InChIKey: DFGQVMBZMNBTMF-UDWIEESQSA-N
• XLogP: 4.46
• TPSA: 113.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	4.46
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-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126347256) is (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is DFGQVMBZMNBTMF-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-14-7-9-24(10-8-14)21(27)13-25-22(28)20(33-23(25)29)12-16-4-6-19(32-16)17-5-3-15(2)11-18(17)26(30)31/h3-6,11-12,14H,7-10,13H2,1-2H3/b20-12+.

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

(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 469.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126347256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).