5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C23H25BrN2O4S — CID 135505887

About 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135505887) has the molecular formula C23H25BrN2O4S and a molecular weight of 505.43 g/mol. Its IUPAC name is 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135505887
• Molecular Formula: C23H25BrN2O4S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.07
• IUPAC Name: 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)C(=Cc3cc(Br)c(OC(C)C)c(OCC)c3)S2)cc1
• InChI: InChI=1S/C23H25BrN2O4S/c1-5-28-17-9-7-16(8-10-17)25-23-26-22(27)20(31-23)13-15-11-18(24)21(30-14(3)4)19(12-15)29-6-2/h7-14H,5-6H2,1-4H3,(H,25,26,27)
• InChIKey: AGDRSTOECDHEME-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135505887) is 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)C(=Cc3cc(Br)c(OC(C)C)c(OCC)c3)S2)cc1.

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

The InChIKey is AGDRSTOECDHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4S/c1-5-28-17-9-7-16(8-10-17)25-23-26-22(27)20(31-23)13-15-11-18(24)21(30-14(3)4)19(12-15)29-6-2/h7-14H,5-6H2,1-4H3,(H,25,26,27).

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

5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 505.43 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135505887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).