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

C25H17BrClNO4S — CID 126224732

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126224732) has the molecular formula C25H17BrClNO4S and a molecular weight of 542.84 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126224732
• Molecular Formula: C25H17BrClNO4S
• Molecular Weight: 542.84 g/mol
• Exact Mass: 540.98
• IUPAC Name: (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H17BrClNO4S/c26-19-9-7-17(8-10-19)21(29)14-28-24(30)23(33-25(28)31)13-18-3-1-2-4-22(18)32-15-16-5-11-20(27)12-6-16/h1-13H,14-15H2/b23-13+
• InChIKey: FRIOAIBWVVYKDE-YDZHTSKRSA-N
• XLogP: 6.60
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.84
LogP ≤ 5	6.60
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)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126224732) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1.

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

The InChIKey is FRIOAIBWVVYKDE-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H17BrClNO4S/c26-19-9-7-17(8-10-19)21(29)14-28-24(30)23(33-25(28)31)13-18-3-1-2-4-22(18)32-15-16-5-11-20(27)12-6-16/h1-13H,14-15H2/b23-13+.

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

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.84 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).