2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

C22H18BrN3O3S — CID 3935431

About 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide

2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 3935431) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
• PubChem CID: 3935431
• Molecular Formula: C22H18BrN3O3S
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.03
• IUPAC Name: 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
• SMILES: CCOc1ccc(Br)cc1C=c1sc(=C(C#N)C(=O)NC)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C22H18BrN3O3S/c1-3-29-18-10-9-15(23)11-14(18)12-19-21(28)26(16-7-5-4-6-8-16)22(30-19)17(13-24)20(27)25-2/h4-12H,3H2,1-2H3,(H,25,27)
• InChIKey: BDOHQZJQYHGYCC-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?

The IUPAC name of 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 3935431) is 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

What is the SMILES notation for 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?

The canonical SMILES for 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CCOc1ccc(Br)cc1C=c1sc(=C(C#N)C(=O)NC)n(-c2ccccc2)c1=O.

What is the InChIKey of 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?

The InChIKey is BDOHQZJQYHGYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-3-29-18-10-9-15(23)11-14(18)12-19-21(28)26(16-7-5-4-6-8-16)22(30-19)17(13-24)20(27)25-2/h4-12H,3H2,1-2H3,(H,25,27).

What are the key properties of 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?

2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 484.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 3935431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).