(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H23N3O4S — CID 2289644

About (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2289644) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 2289644
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C23H23N3O4S/c1-16-12-19(24-10-3-2-4-11-24)9-8-18(16)14-21-22(27)25(23(28)31-21)15-17-6-5-7-20(13-17)26(29)30/h5-9,12-14H,2-4,10-11,15H2,1H3/b21-14+
• InChIKey: CLDABAKPKPXCRA-KGENOOAVSA-N
• XLogP: 5.13
• TPSA: 83.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 2289644) is (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O.

What is the InChIKey of (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is CLDABAKPKPXCRA-KGENOOAVSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-12-19(24-10-3-2-4-11-24)9-8-18(16)14-21-22(27)25(23(28)31-21)15-17-6-5-7-20(13-17)26(29)30/h5-9,12-14H,2-4,10-11,15H2,1H3/b21-14+.

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

(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.52 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2289644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).