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

C29H27N3O2S — CID 18875666

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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (PubChem CID 18875666) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• PubChem CID: 18875666
• Molecular Formula: C29H27N3O2S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.18
• IUPAC Name: (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccccc3C)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1C
• InChI: InChI=1S/C29H27N3O2S/c1-18-13-14-23(15-21(18)4)32-28(34)26(16-22-11-7-5-9-19(22)2)35-29(32)24(17-30)27(33)31-25-12-8-6-10-20(25)3/h5-15,26H,16H2,1-4H3,(H,31,33)/b29-24-
• InChIKey: LSLWAMLMACMWNW-OLFWJLLRSA-N
• XLogP: 5.99
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.99
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 (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (CID 18875666) is (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is Cc1ccc(N2C(=O)C(Cc3ccccc3C)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1C.

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

The InChIKey is LSLWAMLMACMWNW-OLFWJLLRSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-18-13-14-23(15-21(18)4)32-28(34)26(16-22-11-7-5-9-19(22)2)35-29(32)24(17-30)27(33)31-25-12-8-6-10-20(25)3/h5-15,26H,16H2,1-4H3,(H,31,33)/b29-24-.

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

(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide has a molecular weight of 481.62 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).