2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile

C25H24ClN3O2S — CID 3489184

About 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile

2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 3489184) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
• PubChem CID: 3489184
• Molecular Formula: C25H24ClN3O2S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
• SMILES: CC1CCN(C(=O)C(C#N)=C2SC(Cc3ccc(Cl)cc3)C(=O)N2c2ccccc2)CC1
• InChI: InChI=1S/C25H24ClN3O2S/c1-17-11-13-28(14-12-17)23(30)21(16-27)25-29(20-5-3-2-4-6-20)24(31)22(32-25)15-18-7-9-19(26)10-8-18/h2-10,17,22H,11-15H2,1H3
• InChIKey: RATHZFGWIWJQID-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
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-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?

The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile (CID 3489184) is 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile.

What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?

The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile is CC1CCN(C(=O)C(C#N)=C2SC(Cc3ccc(Cl)cc3)C(=O)N2c2ccccc2)CC1.

What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?

The InChIKey is RATHZFGWIWJQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-17-11-13-28(14-12-17)23(30)21(16-27)25-29(20-5-3-2-4-6-20)24(31)22(32-25)15-18-7-9-19(26)10-8-18/h2-10,17,22H,11-15H2,1H3.

What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?

2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 466.01 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 3489184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).