2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide

C28H23N3O5S — CID 3832214

About 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide

2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide (PubChem CID 3832214) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 3832214
• Molecular Formula: C28H23N3O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(C=c2sc(=C(C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)c1
• InChI: InChI=1S/C28H23N3O5S/c1-34-20-13-14-23(35-2)18(15-20)16-25-27(33)31(19-9-5-4-6-10-19)28(37-25)21(17-29)26(32)30-22-11-7-8-12-24(22)36-3/h4-16H,1-3H3,(H,30,32)
• InChIKey: HBEXFFRFNITGFT-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide (CID 3832214) is 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide is COc1ccc(OC)c(C=c2sc(=C(C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)c1.

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

The InChIKey is HBEXFFRFNITGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-34-20-13-14-23(35-2)18(15-20)16-25-27(33)31(19-9-5-4-6-10-19)28(37-25)21(17-29)26(32)30-22-11-7-8-12-24(22)36-3/h4-16H,1-3H3,(H,30,32).

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

2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide has a molecular weight of 513.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 3832214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).