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

C24H17ClN2O5S — CID 126245014

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126245014) has the molecular formula C24H17ClN2O5S and a molecular weight of 480.93 g/mol. Its IUPAC name is (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126245014
• Molecular Formula: C24H17ClN2O5S
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.05
• IUPAC Name: (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H17ClN2O5S/c25-19-10-8-16(9-11-19)14-26-23(28)22(33-24(26)29)13-18-5-1-2-7-21(18)32-15-17-4-3-6-20(12-17)27(30)31/h1-13H,14-15H2/b22-13+
• InChIKey: MBIDMHAXPYQCLA-LPYMAVHISA-N
• XLogP: 6.06
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	6.06
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)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126245014) is (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1.

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

The InChIKey is MBIDMHAXPYQCLA-LPYMAVHISA-N. The full InChI is InChI=1S/C24H17ClN2O5S/c25-19-10-8-16(9-11-19)14-26-23(28)22(33-24(26)29)13-18-5-1-2-7-21(18)32-15-17-4-3-6-20(12-17)27(30)31/h1-13H,14-15H2/b22-13+.

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

(5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 480.93 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126245014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).