5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one

C18H14Br2N2O3S — CID 135431166

About 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one

5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135431166) has the molecular formula C18H14Br2N2O3S and a molecular weight of 498.20 g/mol. Its IUPAC name is 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135431166
• Molecular Formula: C18H14Br2N2O3S
• Molecular Weight: 498.20 g/mol
• Exact Mass: 495.91
• IUPAC Name: 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(Br)cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)c1O
• InChI: InChI=1S/C18H14Br2N2O3S/c1-2-25-14-9-12(20)7-10(16(14)23)8-15-17(24)22-18(26-15)21-13-5-3-11(19)4-6-13/h3-9,23H,2H2,1H3,(H,21,22,24)
• InChIKey: AXCHNYJXETWFDE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.20
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (CID 135431166) is 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(Br)cc(C=C2S/C(=N/c3ccc(Br)cc3)NC2=O)c1O.

What is the InChIKey of 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is AXCHNYJXETWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N2O3S/c1-2-25-14-9-12(20)7-10(16(14)23)8-15-17(24)22-18(26-15)21-13-5-3-11(19)4-6-13/h3-9,23H,2H2,1H3,(H,21,22,24).

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

5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 498.20 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135431166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).