2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C22H16BrN3O2S — CID 3985925

About 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 3985925) has the molecular formula C22H16BrN3O2S and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 3985925
• Molecular Formula: C22H16BrN3O2S
• Molecular Weight: 466.36 g/mol
• Exact Mass: 465.01
• IUPAC Name: 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: COc1ccc(Br)cc1C=c1sc(=C(C#N)C#N)n(-c2c(C)cccc2C)c1=O
• InChI: InChI=1S/C22H16BrN3O2S/c1-13-5-4-6-14(2)20(13)26-21(27)19(29-22(26)16(11-24)12-25)10-15-9-17(23)7-8-18(15)28-3/h4-10H,1-3H3
• InChIKey: NUXLVFFTDBZORS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 78.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.36
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 3985925) is 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COc1ccc(Br)cc1C=c1sc(=C(C#N)C#N)n(-c2c(C)cccc2C)c1=O.

What is the InChIKey of 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is NUXLVFFTDBZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O2S/c1-13-5-4-6-14(2)20(13)26-21(27)19(29-22(26)16(11-24)12-25)10-15-9-17(23)7-8-18(15)28-3/h4-10H,1-3H3.

What are the key properties of 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 466.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 3985925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).