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

C25H15BrCl3NO4S — CID 126261936

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

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126261936) has the molecular formula C25H15BrCl3NO4S and a molecular weight of 611.73 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126261936
• Molecular Formula: C25H15BrCl3NO4S
• Molecular Weight: 611.73 g/mol
• Exact Mass: 608.90
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H15BrCl3NO4S/c26-19-9-14(1-8-22(19)34-13-16-4-7-18(28)11-20(16)29)10-23-24(32)30(25(33)35-23)12-21(31)15-2-5-17(27)6-3-15/h1-11H,12-13H2/b23-10+
• InChIKey: ISKRBBUSEBTNEP-AUEPDCJTSA-N
• XLogP: 7.91
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	7.91
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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126261936) is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O)c1ccc(Cl)cc1.

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

The InChIKey is ISKRBBUSEBTNEP-AUEPDCJTSA-N. The full InChI is InChI=1S/C25H15BrCl3NO4S/c26-19-9-14(1-8-22(19)34-13-16-4-7-18(28)11-20(16)29)10-23-24(32)30(25(33)35-23)12-21(31)15-2-5-17(27)6-3-15/h1-11H,12-13H2/b23-10+.

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

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 611.73 g/mol, XLogP of 7.91, 7 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-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126261936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).