2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one

C24H26N4OS — CID 9498532

About 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one (PubChem CID 9498532) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
• PubChem CID: 9498532
• Molecular Formula: C24H26N4OS
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one
• SMILES: CCCCCCC/N=C/C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1
• InChI: InChI=1S/C24H26N4OS/c1-2-3-4-5-11-16-25-17-19-22(18-12-7-6-8-13-18)27-28(23(19)29)24-26-20-14-9-10-15-21(20)30-24/h6-10,12-15,17,19H,2-5,11,16H2,1H3/b25-17+
• InChIKey: XBZQVRNDDFVZKK-KOEQRZSOSA-N
• XLogP: 5.70
• TPSA: 57.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one (CID 9498532) is 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one is CCCCCCC/N=C/C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one?

The InChIKey is XBZQVRNDDFVZKK-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-2-3-4-5-11-16-25-17-19-22(18-12-7-6-8-13-18)27-28(23(19)29)24-26-20-14-9-10-15-21(20)30-24/h6-10,12-15,17,19H,2-5,11,16H2,1H3/b25-17+.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one?

2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one has a molecular weight of 418.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-4-(heptyliminomethyl)-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 9498532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).