(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C24H22BrClN2O4S — CID 124642842

About (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124642842) has the molecular formula C24H22BrClN2O4S and a molecular weight of 549.87 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124642842
• Molecular Formula: C24H22BrClN2O4S
• Molecular Weight: 549.87 g/mol
• Exact Mass: 548.02
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCCC1
• InChI: InChI=1S/C24H22BrClN2O4S/c25-18-12-16(8-9-20(18)32-15-17-6-2-3-7-19(17)26)13-21-23(30)28(24(31)33-21)14-22(29)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2/b21-13+
• InChIKey: WCEMJVHHIOZSGK-FYJGNVAPSA-N
• XLogP: 5.73
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124642842) is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCCC1.

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

The InChIKey is WCEMJVHHIOZSGK-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H22BrClN2O4S/c25-18-12-16(8-9-20(18)32-15-17-6-2-3-7-19(17)26)13-21-23(30)28(24(31)33-21)14-22(29)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2/b21-13+.

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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 549.87 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124642842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).