(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C25H19BrClFN2O3S — CID 137025017

About (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137025017) has the molecular formula C25H19BrClFN2O3S and a molecular weight of 561.86 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137025017
• Molecular Formula: C25H19BrClFN2O3S
• Molecular Weight: 561.86 g/mol
• Exact Mass: 560.00
• IUPAC Name: (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H19BrClFN2O3S/c1-2-32-21-11-16(20(26)13-22(21)33-14-15-3-5-17(27)6-4-15)12-23-24(31)30-25(34-23)29-19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,29,30,31)/b23-12+
• InChIKey: NBOBZGUSEMVUIQ-FSJBWODESA-N
• XLogP: 7.11
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.86
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 137025017) is (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1.

What is the InChIKey of (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is NBOBZGUSEMVUIQ-FSJBWODESA-N. The full InChI is InChI=1S/C25H19BrClFN2O3S/c1-2-32-21-11-16(20(26)13-22(21)33-14-15-3-5-17(27)6-4-15)12-23-24(31)30-25(34-23)29-19-9-7-18(28)8-10-19/h3-13H,2,14H2,1H3,(H,29,30,31)/b23-12+.

What are the key properties of (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 561.86 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137025017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).