(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

C21H19Br2ClN2O3S — CID 126025215

About (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 126025215) has the molecular formula C21H19Br2ClN2O3S and a molecular weight of 574.72 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 126025215
• Molecular Formula: C21H19Br2ClN2O3S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 571.92
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(Br)c1OC
• InChI: InChI=1S/C21H19Br2ClN2O3S/c1-4-26-20(27)18(30-21(26)25-13-6-7-14(22)16(24)11-13)10-12-8-15(23)19(28-3)17(9-12)29-5-2/h6-11H,4-5H2,1-3H3/b18-10+,25-21-
• InChIKey: XJYLBAZFEXWLKX-ALNLHIHKSA-N
• XLogP: 6.90
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	6.90
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)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 126025215) is (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(Br)c(Cl)c3)N(CC)C2=O)cc(Br)c1OC.

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

The InChIKey is XJYLBAZFEXWLKX-ALNLHIHKSA-N. The full InChI is InChI=1S/C21H19Br2ClN2O3S/c1-4-26-20(27)18(30-21(26)25-13-6-7-14(22)16(24)11-13)10-12-8-15(23)19(28-3)17(9-12)29-5-2/h6-11H,4-5H2,1-3H3/b18-10+,25-21-.

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

(5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 574.72 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126025215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).