(5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H16ClN3O4S — CID 126195915

About (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126195915) has the molecular formula C25H16ClN3O4S and a molecular weight of 489.94 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126195915
• Molecular Formula: C25H16ClN3O4S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.06
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H16ClN3O4S/c26-18-8-10-19(11-9-18)28-24(30)23(34-25(28)31)13-17-15-27(22-7-2-1-6-21(17)22)14-16-4-3-5-20(12-16)29(32)33/h1-13,15H,14H2/b23-13+
• InChIKey: MSFHUZQHIYFFPC-YDZHTSKRSA-N
• XLogP: 6.49
• TPSA: 85.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	6.49
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-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126195915) is (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is MSFHUZQHIYFFPC-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H16ClN3O4S/c26-18-8-10-19(11-9-18)28-24(30)23(34-25(28)31)13-17-15-27(22-7-2-1-6-21(17)22)14-16-4-3-5-20(12-16)29(32)33/h1-13,15H,14H2/b23-13+.

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

(5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 489.94 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126195915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).