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

C21H19FN4OS — CID 3537568

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

2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 3537568) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
• PubChem CID: 3537568
• Molecular Formula: C21H19FN4OS
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.13
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
• SMILES: CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cccc(F)c1
• InChI: InChI=1S/C21H19FN4OS/c1-3-7-17-19(13(2)23-15-9-6-8-14(22)12-15)20(27)26(25-17)21-24-16-10-4-5-11-18(16)28-21/h4-6,8-12,25H,3,7H2,1-2H3/b23-13+
• InChIKey: DJXFSVLUMDIQLD-YDZHTSKRSA-N
• XLogP: 5.01
• TPSA: 63.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	5.01
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-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 3537568) is 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1cccc(F)c1.

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

The InChIKey is DJXFSVLUMDIQLD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-3-7-17-19(13(2)23-15-9-6-8-14(22)12-15)20(27)26(25-17)21-24-16-10-4-5-11-18(16)28-21/h4-6,8-12,25H,3,7H2,1-2H3/b23-13+.

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

2-(1,3-benzothiazol-2-yl)-4-[N-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 394.48 g/mol, XLogP of 5.01, 5 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-(3-fluorophenyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 3537568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).