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

C29H27N3O2S — CID 18875826

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

(2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (PubChem CID 18875826) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• PubChem CID: 18875826
• Molecular Formula: C29H27N3O2S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.18
• IUPAC Name: (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C2\SC(Cc3ccccc3)C(=O)N2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C29H27N3O2S/c1-19(2)22-11-15-24(16-12-22)32-28(34)26(17-21-7-5-4-6-8-21)35-29(32)25(18-30)27(33)31-23-13-9-20(3)10-14-23/h4-16,19,26H,17H2,1-3H3,(H,31,33)/b29-25-
• InChIKey: ILNGDGCGVOFVNC-GNVQSUKOSA-N
• XLogP: 6.18
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	6.18
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-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide (CID 18875826) is (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)/C(C#N)=C2\SC(Cc3ccccc3)C(=O)N2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is ILNGDGCGVOFVNC-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-19(2)22-11-15-24(16-12-22)32-28(34)26(17-21-7-5-4-6-8-21)35-29(32)25(18-30)27(33)31-23-13-9-20(3)10-14-23/h4-16,19,26H,17H2,1-3H3,(H,31,33)/b29-25-.

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

(2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide has a molecular weight of 481.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-benzyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 18875826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).