(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C28H22N4OS — CID 6309249

About (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 6309249) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 6309249
• Molecular Formula: C28H22N4OS
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.15
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1C
• InChI: InChI=1S/C28H22N4OS/c1-3-33-25-14-13-20(15-19(25)2)27-22(18-32(31-27)23-9-5-4-6-10-23)16-21(17-29)28-30-24-11-7-8-12-26(24)34-28/h4-16,18H,3H2,1-2H3/b21-16+
• InChIKey: FOXQOWZSJTWUAF-LTGZKZEYSA-N
• XLogP: 6.92
• TPSA: 63.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 6309249) is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1C.

What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is FOXQOWZSJTWUAF-LTGZKZEYSA-N. The full InChI is InChI=1S/C28H22N4OS/c1-3-33-25-14-13-20(15-19(25)2)27-22(18-32(31-27)23-9-5-4-6-10-23)16-21(17-29)28-30-24-11-7-8-12-26(24)34-28/h4-16,18H,3H2,1-2H3/b21-16+.

What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 462.58 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6309249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).