(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one

C25H18BrCl3N2O2S — CID 126024707

About (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126024707) has the molecular formula C25H18BrCl3N2O2S and a molecular weight of 596.76 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126024707
• Molecular Formula: C25H18BrCl3N2O2S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 593.93
• IUPAC Name: (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C1=N/c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C25H18BrCl3N2O2S/c1-2-31-24(32)23(34-25(31)30-18-7-10-20(26)22(29)13-18)11-15-3-8-19(9-4-15)33-14-16-5-6-17(27)12-21(16)28/h3-13H,2,14H2,1H3/b23-11-,30-25+
• InChIKey: XOFJIQHPLOGFQS-SCJLEYFYSA-N
• XLogP: 8.61
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126024707) is (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)S/C1=N/c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The InChIKey is XOFJIQHPLOGFQS-SCJLEYFYSA-N. The full InChI is InChI=1S/C25H18BrCl3N2O2S/c1-2-31-24(32)23(34-25(31)30-18-7-10-20(26)22(29)13-18)11-15-3-8-19(9-4-15)33-14-16-5-6-17(27)12-21(16)28/h3-13H,2,14H2,1H3/b23-11-,30-25+.

What are the key properties of (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 596.76 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126024707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).