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

C25H15ClN4S — CID 6038453

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 6038453) has the molecular formula C25H15ClN4S and a molecular weight of 438.94 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 6038453
• Molecular Formula: C25H15ClN4S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.07
• IUPAC Name: (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2s1
• InChI: InChI=1S/C25H15ClN4S/c26-20-12-10-17(11-13-20)24-19(16-30(29-24)21-6-2-1-3-7-21)14-18(15-27)25-28-22-8-4-5-9-23(22)31-25/h1-14,16H/b18-14+
• InChIKey: JMZUNUMVRBOIPN-NBVRZTHBSA-N
• XLogP: 6.87
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 6038453) is (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc2ccccc2s1.

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

The InChIKey is JMZUNUMVRBOIPN-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H15ClN4S/c26-20-12-10-17(11-13-20)24-19(16-30(29-24)21-6-2-1-3-7-21)14-18(15-27)25-28-22-8-4-5-9-23(22)31-25/h1-14,16H/b18-14+.

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

(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 438.94 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 6038453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).