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

C23H20BrClN2O4S — CID 124643462

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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643462) has the molecular formula C23H20BrClN2O4S and a molecular weight of 535.85 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-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-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124643462
• Molecular Formula: C23H20BrClN2O4S
• Molecular Weight: 535.85 g/mol
• Exact Mass: 534.00
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCC1
• InChI: InChI=1S/C23H20BrClN2O4S/c24-17-11-15(7-8-19(17)31-14-16-5-1-2-6-18(16)25)12-20-22(29)27(23(30)32-20)13-21(28)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13-14H2/b20-12+
• InChIKey: QLANNSAJNWRAEZ-UDWIEESQSA-N
• XLogP: 5.34
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.85
LogP ≤ 5	5.34
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-pyrrolidin-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-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643462) is (5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O)N1CCCC1.

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

The InChIKey is QLANNSAJNWRAEZ-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20BrClN2O4S/c24-17-11-15(7-8-19(17)31-14-16-5-1-2-6-18(16)25)12-20-22(29)27(23(30)32-20)13-21(28)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13-14H2/b20-12+.

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

(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 535.85 g/mol, XLogP of 5.34, 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-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).