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

C25H19FN4OS — CID 4300135

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=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+
InChIKeyHGMLPDPARCTNCY-JVWAILMASA-N
MW442.52 g/mol
LogP5.59
Rot. Bonds5

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 Name2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID4300135
Molecular FormulaC25H19FN4OS
Molecular Weight442.52 g/mol
Exact Mass442.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccc(F)cc1)c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=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+
InChIKeyHGMLPDPARCTNCY-JVWAILMASA-N
XLogP5.59
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).