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

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

2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 4300135) has the molecular formula C25H19FN4OS and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name	2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID	4300135
Molecular Formula	C25H19FN4OS
Molecular Weight	442.52 g/mol
Exact Mass	442.13
IUPAC Name	2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILES	C/C(=N\Cc1ccc(F)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChI	InChI=1S/C25H19FN4OS/c1-16(27-15-17-11-13-19(26)14-12-17)22-23(18-7-3-2-4-8-18)29-30(24(22)31)25-28-20-9-5-6-10-21(20)32-25/h2-14,29H,15H2,1H3/b27-16+
InChIKey	HGMLPDPARCTNCY-JVWAILMASA-N
XLogP	5.59
TPSA	63.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one (CID 4300135) is 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is C/C(=N\Cc1ccc(F)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O.

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

The InChIKey is HGMLPDPARCTNCY-JVWAILMASA-N. The full InChI is InChI=1S/C25H19FN4OS/c1-16(27-15-17-11-13-19(26)14-12-17)22-23(18-7-3-2-4-8-18)29-30(24(22)31)25-28-20-9-5-6-10-21(20)32-25/h2-14,29H,15H2,1H3/b27-16+.

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

2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 442.52 g/mol, XLogP of 5.59, 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-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4300135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).