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

C28H29ClN4O2S — CID 71957145

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

2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 71957145) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 71957145
• Molecular Formula: C28H29ClN4O2S
• Molecular Weight: 521.09 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1ccc(C2=CSC(=C(C#N)C(=O)N3CCN(C(=O)CC(C)C)CC3)N2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H29ClN4O2S/c1-19(2)15-26(34)31-11-13-32(14-12-31)27(35)24(17-30)28-33(23-6-4-5-22(29)16-23)25(18-36-28)21-9-7-20(3)8-10-21/h4-10,16,18-19H,11-15H2,1-3H3
• InChIKey: LWOPLAUVBQWKNI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 67.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.09
LogP ≤ 5	5.65
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-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile (CID 71957145) is 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-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-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile is Cc1ccc(C2=CSC(=C(C#N)C(=O)N3CCN(C(=O)CC(C)C)CC3)N2c2cccc(Cl)c2)cc1.

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

The InChIKey is LWOPLAUVBQWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-19(2)15-26(34)31-11-13-32(14-12-31)27(35)24(17-30)28-33(23-6-4-5-22(29)16-23)25(18-36-28)21-9-7-20(3)8-10-21/h4-10,16,18-19H,11-15H2,1-3H3.

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

2-[3-(3-chlorophenyl)-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 521.09 g/mol, XLogP of 5.65, 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-(4-methylphenyl)-1,3-thiazol-2-ylidene]-3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71957145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).