2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C23H24N4O2S — CID 135728673

About 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135728673) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• PubChem CID: 135728673
• Molecular Formula: C23H24N4O2S
• Molecular Weight: 420.54 g/mol
• Exact Mass: 420.16
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• SMILES: CCCC/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C23H24N4O2S/c1-4-5-14-24-15(2)20-21(16-10-12-17(29-3)13-11-16)26-27(22(20)28)23-25-18-8-6-7-9-19(18)30-23/h6-13,26H,4-5,14H2,1-3H3/b24-15+
• InChIKey: BKHWEOJYKSCNIY-BUVRLJJBSA-N
• XLogP: 5.06
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135728673) is 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is CCCC/N=C(\C)c1c(-c2ccc(OC)cc2)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The InChIKey is BKHWEOJYKSCNIY-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-5-14-24-15(2)20-21(16-10-12-17(29-3)13-11-16)26-27(22(20)28)23-25-18-8-6-7-9-19(18)30-23/h6-13,26H,4-5,14H2,1-3H3/b24-15+.

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

2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 420.54 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135728673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).