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

C19H17N5OS — CID 135727588

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

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135727588) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135727588
• Molecular Formula: C19H17N5OS
• Molecular Weight: 363.45 g/mol
• Exact Mass: 363.12
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
• SMILES: C/C(=N\c1ncccc1C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C19H17N5OS/c1-11-7-6-10-20-17(11)21-12(2)16-13(3)23-24(18(16)25)19-22-14-8-4-5-9-15(14)26-19/h4-10,23H,1-3H3/b21-12+
• InChIKey: WHKAVUMVSBWFDT-CIAFOILYSA-N
• XLogP: 3.93
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.45
LogP ≤ 5	3.93
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)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135727588) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\c1ncccc1C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.

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

The InChIKey is WHKAVUMVSBWFDT-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-11-7-6-10-20-17(11)21-12(2)16-13(3)23-24(18(16)25)19-22-14-8-4-5-9-15(14)26-19/h4-10,23H,1-3H3/b21-12+.

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

2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 363.45 g/mol, XLogP of 3.93, 3 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)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135727588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).