2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C28H23N3O5S — CID 126161730

About 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126161730) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126161730
• Molecular Formula: C28H23N3O5S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H23N3O5S/c1-18-7-10-22(11-8-18)30-26(32)17-36-23-12-9-19(13-24(23)35-2)14-25-27(33)31(28(34)37-25)16-21-6-4-3-5-20(21)15-29/h3-14H,16-17H2,1-2H3,(H,30,32)/b25-14+
• InChIKey: RFCRVMLFZRYQSL-AFUMVMLFSA-N
• XLogP: 5.13
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126161730) is 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is RFCRVMLFZRYQSL-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-18-7-10-22(11-8-18)30-26(32)17-36-23-12-9-19(13-24(23)35-2)14-25-27(33)31(28(34)37-25)16-21-6-4-3-5-20(21)15-29/h3-14H,16-17H2,1-2H3,(H,30,32)/b25-14+.

What are the key properties of 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 513.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(2-cyanophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126161730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).