2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile

C24H23ClN4O2S — CID 2310535

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile (PubChem CID 2310535) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile
• PubChem CID: 2310535
• Molecular Formula: C24H23ClN4O2S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile
• SMILES: COc1ccccc1N1CCN(CC(O)=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1
• InChI: InChI=1S/C24H23ClN4O2S/c1-31-23-5-3-2-4-21(23)29-12-10-28(11-13-29)15-22(30)19(14-26)24-27-20(16-32-24)17-6-8-18(25)9-7-17/h2-9,16,30H,10-13,15H2,1H3
• InChIKey: JCQQUPOBCCFAHK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile?

The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile (CID 2310535) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile?

The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile is COc1ccccc1N1CCN(CC(O)=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1.

What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile?

The InChIKey is JCQQUPOBCCFAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-31-23-5-3-2-4-21(23)29-12-10-28(11-13-29)15-22(30)19(14-26)24-27-20(16-32-24)17-6-8-18(25)9-7-17/h2-9,16,30H,10-13,15H2,1H3.

What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile?

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile has a molecular weight of 466.99 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enenitrile is sourced from PubChem (CID 2310535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).