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

C23H13Cl3N2O5S — CID 126201381

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

(5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126201381) has the molecular formula C23H13Cl3N2O5S and a molecular weight of 535.79 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126201381
• Molecular Formula: C23H13Cl3N2O5S
• Molecular Weight: 535.79 g/mol
• Exact Mass: 533.96
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H13Cl3N2O5S/c24-15-3-7-16(8-4-15)27-22(29)20(34-23(27)30)11-14-9-18(25)21(19(26)10-14)33-12-13-1-5-17(6-2-13)28(31)32/h1-11H,12H2/b20-11+
• InChIKey: RRPLEHUESUKVFC-RGVLZGJSSA-N
• XLogP: 7.37
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126201381) is (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is RRPLEHUESUKVFC-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H13Cl3N2O5S/c24-15-3-7-16(8-4-15)27-22(29)20(34-23(27)30)11-14-9-18(25)21(19(26)10-14)33-12-13-1-5-17(6-2-13)28(31)32/h1-11H,12H2/b20-11+.

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

(5E)-3-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 535.79 g/mol, XLogP of 7.37, 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-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126201381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).