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

C25H24ClN3O2S — CID 3326792

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

3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (PubChem CID 3326792) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 3326792
• Molecular Formula: C25H24ClN3O2S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• SMILES: N#CC(C(=O)N1CCCCCC1)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H24ClN3O2S/c26-21-13-7-6-10-18(21)16-22-24(31)29(19-11-4-3-5-12-19)25(32-22)20(17-27)23(30)28-14-8-1-2-9-15-28/h3-7,10-13,22H,1-2,8-9,14-16H2
• InChIKey: XUAYCJACQMRCOM-UHFFFAOYSA-N
• XLogP: 5.17
• 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	5.17
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 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (CID 3326792) is 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

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

The canonical SMILES for 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is N#CC(C(=O)N1CCCCCC1)=C1SC(Cc2ccccc2Cl)C(=O)N1c1ccccc1.

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

The InChIKey is XUAYCJACQMRCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c26-21-13-7-6-10-18(21)16-22-24(31)29(19-11-4-3-5-12-19)25(32-22)20(17-27)23(30)28-14-8-1-2-9-15-28/h3-7,10-13,22H,1-2,8-9,14-16H2.

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

3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile has a molecular weight of 466.01 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 3326792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).