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

C29H26FN3O2S — CID 18875718

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

(2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (PubChem CID 18875718) has the molecular formula C29H26FN3O2S and a molecular weight of 499.61 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• PubChem CID: 18875718
• Molecular Formula: C29H26FN3O2S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.17
• IUPAC Name: (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C2\SC(Cc3ccccc3F)C(=O)N2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C29H26FN3O2S/c1-18(2)20-11-13-23(14-12-20)33-28(35)26(16-21-8-4-5-10-25(21)30)36-29(33)24(17-31)27(34)32-22-9-6-7-19(3)15-22/h4-15,18,26H,16H2,1-3H3,(H,32,34)/b29-24-
• InChIKey: FJGXADPPJJPGLO-OLFWJLLRSA-N
• XLogP: 6.32
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.32
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-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (CID 18875718) is (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)/C(C#N)=C2\SC(Cc3ccccc3F)C(=O)N2c2ccc(C(C)C)cc2)c1.

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

The InChIKey is FJGXADPPJJPGLO-OLFWJLLRSA-N. The full InChI is InChI=1S/C29H26FN3O2S/c1-18(2)20-11-13-23(14-12-20)33-28(35)26(16-21-8-4-5-10-25(21)30)36-29(33)24(17-31)27(34)32-22-9-6-7-19(3)15-22/h4-15,18,26H,16H2,1-3H3,(H,32,34)/b29-24-.

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

(2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide has a molecular weight of 499.61 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).