2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile

C27H27ClN4O2S — CID 71957262

About 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile

2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 71957262) has the molecular formula C27H27ClN4O2S and a molecular weight of 507.06 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 71957262
• Molecular Formula: C27H27ClN4O2S
• Molecular Weight: 507.06 g/mol
• Exact Mass: 506.15
• IUPAC Name: 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile
• SMILES: CC(C)CC(=O)N1CCN(C(=O)C(C#N)=C2SC=C(c3ccccc3)N2c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C27H27ClN4O2S/c1-19(2)15-25(33)30-11-13-31(14-12-30)26(34)23(17-29)27-32(22-10-6-9-21(28)16-22)24(18-35-27)20-7-4-3-5-8-20/h3-10,16,18-19H,11-15H2,1-2H3
• InChIKey: JQEGUEIJYZUEJP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 67.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.06
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
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 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile (CID 71957262) is 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile is CC(C)CC(=O)N1CCN(C(=O)C(C#N)=C2SC=C(c3ccccc3)N2c2cccc(Cl)c2)CC1.

What is the InChIKey of 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

The InChIKey is JQEGUEIJYZUEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S/c1-19(2)15-25(33)30-11-13-31(14-12-30)26(34)23(17-29)27-32(22-10-6-9-21(28)16-22)24(18-35-27)20-7-4-3-5-8-20/h3-10,16,18-19H,11-15H2,1-2H3.

What are the key properties of 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 507.06 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chlorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71957262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).