(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C25H27BrCl2N2O3S — CID 126215297

About (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126215297) has the molecular formula C25H27BrCl2N2O3S and a molecular weight of 586.38 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126215297
• Molecular Formula: C25H27BrCl2N2O3S
• Molecular Weight: 586.38 g/mol
• Exact Mass: 584.03
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H27BrCl2N2O3S/c1-6-32-21-10-16(11-22-24(31)30(15(4)5)25(34-22)29-14(2)3)9-19(26)23(21)33-13-17-7-8-18(27)12-20(17)28/h7-12,14-15H,6,13H2,1-5H3/b22-11+,29-25-
• InChIKey: FNOAWCZYSVHOQN-AQDZEODZSA-N
• XLogP: 7.82
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.38
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
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-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126215297) is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is FNOAWCZYSVHOQN-AQDZEODZSA-N. The full InChI is InChI=1S/C25H27BrCl2N2O3S/c1-6-32-21-10-16(11-22-24(31)30(15(4)5)25(34-22)29-14(2)3)9-19(26)23(21)33-13-17-7-8-18(27)12-20(17)28/h7-12,14-15H,6,13H2,1-5H3/b22-11+,29-25-.

What are the key properties of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 586.38 g/mol, XLogP of 7.82, 8 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]-5-ethoxyphenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).