(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile

C25H25ClN4O2S — CID 135415413

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile (PubChem CID 135415413) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
• PubChem CID: 135415413
• Molecular Formula: C25H25ClN4O2S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.14
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile
• SMILES: CCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1
• InChI: InChI=1S/C25H25ClN4O2S/c1-2-32-24-6-4-3-5-22(24)30-13-11-29(12-14-30)16-23(31)20(15-27)25-28-21(17-33-25)18-7-9-19(26)10-8-18/h3-10,17,31H,2,11-14,16H2,1H3/b23-20-
• InChIKey: QUQWETCJMGFAIB-ATJXCDBQSA-N
• XLogP: 5.48
• TPSA: 72.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	5.48
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 (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile (CID 135415413) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile is CCOc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)CC1.

What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?

The InChIKey is QUQWETCJMGFAIB-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-2-32-24-6-4-3-5-22(24)30-13-11-29(12-14-30)16-23(31)20(15-27)25-28-21(17-33-25)18-7-9-19(26)10-8-18/h3-10,17,31H,2,11-14,16H2,1H3/b23-20-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 481.02 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135415413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).