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

C29H24N4OS — CID 6006009

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 6006009) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 6006009
• Molecular Formula: C29H24N4OS
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.17
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C29H24N4OS/c1-20(2)19-34-25-14-12-21(13-15-25)28-23(18-33(32-28)24-8-4-3-5-9-24)16-22(17-30)29-31-26-10-6-7-11-27(26)35-29/h3-16,18,20H,19H2,1-2H3/b22-16+
• InChIKey: YOOHSTLLVFLMGJ-CJLVFECKSA-N
• XLogP: 7.25
• TPSA: 63.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	7.25
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-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 6006009) is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2nc3ccccc3s2)cc1.

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

The InChIKey is YOOHSTLLVFLMGJ-CJLVFECKSA-N. The full InChI is InChI=1S/C29H24N4OS/c1-20(2)19-34-25-14-12-21(13-15-25)28-23(18-33(32-28)24-8-4-3-5-9-24)16-22(17-30)29-31-26-10-6-7-11-27(26)35-29/h3-16,18,20H,19H2,1-2H3/b22-16+.

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 476.61 g/mol, XLogP of 7.25, 7 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-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).