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

C26H19ClFN3O2S — CID 5155732

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

2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide (PubChem CID 5155732) has the molecular formula C26H19ClFN3O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
• PubChem CID: 5155732
• Molecular Formula: C26H19ClFN3O2S
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.09
• IUPAC Name: 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccccc3Cl)SC2=C(C#N)C(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H19ClFN3O2S/c1-16-6-12-20(13-7-16)31-25(33)23(14-17-4-2-3-5-22(17)27)34-26(31)21(15-29)24(32)30-19-10-8-18(28)9-11-19/h2-13,23H,14H2,1H3,(H,30,32)
• InChIKey: NMDMTJDDMPTDPX-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.85
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 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide (CID 5155732) is 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is Cc1ccc(N2C(=O)C(Cc3ccccc3Cl)SC2=C(C#N)C(=O)Nc2ccc(F)cc2)cc1.

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

The InChIKey is NMDMTJDDMPTDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2S/c1-16-6-12-20(13-7-16)31-25(33)23(14-17-4-2-3-5-22(17)27)34-26(31)21(15-29)24(32)30-19-10-8-18(28)9-11-19/h2-13,23H,14H2,1H3,(H,30,32).

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

2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide has a molecular weight of 491.98 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 5155732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).