2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one

C24H17ClN4OS — CID 135728546

About 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728546) has the molecular formula C24H17ClN4OS and a molecular weight of 444.95 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 135728546
• Molecular Formula: C24H17ClN4OS
• Molecular Weight: 444.95 g/mol
• Exact Mass: 444.08
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
• SMILES: C/C(=N\c1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C24H17ClN4OS/c1-15(26-18-12-6-5-11-17(18)25)21-22(16-9-3-2-4-10-16)28-29(23(21)30)24-27-19-13-7-8-14-20(19)31-24/h2-14,28H,1H3/b26-15+
• InChIKey: CPERTINECDSYCW-CVKSISIWSA-N
• XLogP: 6.24
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.95
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (CID 135728546) is 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is C/C(=N\c1ccccc1Cl)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?

The InChIKey is CPERTINECDSYCW-CVKSISIWSA-N. The full InChI is InChI=1S/C24H17ClN4OS/c1-15(26-18-12-6-5-11-17(18)25)21-22(16-9-3-2-4-10-16)28-29(23(21)30)24-27-19-13-7-8-14-20(19)31-24/h2-14,28H,1H3/b26-15+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 444.95 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).