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

C23H14ClIN2O5S — CID 126198022

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

(5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126198022) has the molecular formula C23H14ClIN2O5S and a molecular weight of 592.80 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126198022
• Molecular Formula: C23H14ClIN2O5S
• Molecular Weight: 592.80 g/mol
• Exact Mass: 591.94
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H14ClIN2O5S/c24-16-5-7-17(8-6-16)26-22(28)21(33-23(26)29)12-14-4-9-20(19(25)11-14)32-13-15-2-1-3-18(10-15)27(30)31/h1-12H,13H2/b21-12+
• InChIKey: NJXDFLYYLFPMJE-CIAFOILYSA-N
• XLogP: 6.67
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126198022) is (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is NJXDFLYYLFPMJE-CIAFOILYSA-N. The full InChI is InChI=1S/C23H14ClIN2O5S/c24-16-5-7-17(8-6-16)26-22(28)21(33-23(26)29)12-14-4-9-20(19(25)11-14)32-13-15-2-1-3-18(10-15)27(30)31/h1-12H,13H2/b21-12+.

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

(5E)-3-(4-chlorophenyl)-5-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 592.80 g/mol, XLogP of 6.67, 6 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-[[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126198022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).