N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C28H25N3O2S — CID 5142451

About N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 5142451) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 5142451
• Molecular Formula: C28H25N3O2S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.17
• IUPAC Name: N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3cccc(C)c3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C28H25N3O2S/c1-19-11-13-23(14-12-19)31-27(33)25(16-22-10-6-7-20(2)15-22)34-28(31)24(17-29)26(32)30-18-21-8-4-3-5-9-21/h3-15,25H,16,18H2,1-2H3,(H,30,32)
• InChIKey: BTHDPJFUJIGDIJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 5142451) is N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(N2C(=O)C(Cc3cccc(C)c3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1.

What is the InChIKey of N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is BTHDPJFUJIGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-19-11-13-23(14-12-19)31-27(33)25(16-22-10-6-7-20(2)15-22)34-28(31)24(17-29)26(32)30-18-21-8-4-3-5-9-21/h3-15,25H,16,18H2,1-2H3,(H,30,32).

What are the key properties of N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 467.59 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-cyano-2-[3-(4-methylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 5142451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).