2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one

C23H22N4O2S — CID 135728447

About 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 135728447) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 135728447
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
• SMILES: C/C(=N\CC1CCCO1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C23H22N4O2S/c1-15(24-14-17-10-7-13-29-17)20-21(16-8-3-2-4-9-16)26-27(22(20)28)23-25-18-11-5-6-12-19(18)30-23/h2-6,8-9,11-12,17,26H,7,10,13-14H2,1H3/b24-15+
• InChIKey: XNMFKFVEXOFCIY-BUVRLJJBSA-N
• XLogP: 4.43
• TPSA: 72.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one (CID 135728447) is 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one is C/C(=N\CC1CCCO1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.

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

The InChIKey is XNMFKFVEXOFCIY-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15(24-14-17-10-7-13-29-17)20-21(16-8-3-2-4-9-16)26-27(22(20)28)23-25-18-11-5-6-12-19(18)30-23/h2-6,8-9,11-12,17,26H,7,10,13-14H2,1H3/b24-15+.

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

2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 418.52 g/mol, XLogP of 4.43, 5 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-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135728447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).