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

C29H24F3N3O3S — CID 18875659

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (PubChem CID 18875659) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• PubChem CID: 18875659
• Molecular Formula: C29H24F3N3O3S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)C(Cc3cccc(C(F)(F)F)c3)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C29H24F3N3O3S/c1-3-38-22-13-11-21(12-14-22)35-27(37)25(16-19-8-6-9-20(15-19)29(30,31)32)39-28(35)23(17-33)26(36)34-24-10-5-4-7-18(24)2/h4-15,25H,3,16H2,1-2H3,(H,34,36)/b28-23-
• InChIKey: CMYKVORSOLYPMG-NFFVHWSESA-N
• XLogP: 6.48
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide (CID 18875659) is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is CCOc1ccc(N2C(=O)C(Cc3cccc(C(F)(F)F)c3)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1.

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

The InChIKey is CMYKVORSOLYPMG-NFFVHWSESA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c1-3-38-22-13-11-21(12-14-22)35-27(37)25(16-19-8-6-9-20(15-19)29(30,31)32)39-28(35)23(17-33)26(36)34-24-10-5-4-7-18(24)2/h4-15,25H,3,16H2,1-2H3,(H,34,36)/b28-23-.

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

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide has a molecular weight of 551.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-2-ylidene]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18875659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).