2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one

C18H14N4OS — CID 137214947

IUPAC2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(-c2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H14N4OS/c1-11-6-8-12(9-7-11)16-13(10-19)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-10,19,21H,1H3/b19-10+
InChIKeyLFRGUZVHFOKQAU-VXLYETTFSA-N
MW334.40 g/mol
LogP3.75
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 137214947) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID137214947
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(-c2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H14N4OS/c1-11-6-8-12(9-7-11)16-13(10-19)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-10,19,21H,1H3/b19-10+
InChIKeyLFRGUZVHFOKQAU-VXLYETTFSA-N
XLogP3.75
TPSA74.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 135747445
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 4646941
2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one
CID 136500935
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
2-(1,3-benzothiazol-2-yl)-4-(2-methoxyethyliminomethyl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
CID 3437886
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
2-(1,3-benzothiazol-2-yl)-4-(N-tert-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135629002
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916658
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644485
2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-1H-pyrazol-3-one
CID 135687968
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728673
2-(1,3-benzothiazol-2-yl)-4-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135624561

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one (CID 137214947) is 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one is [H]/N=C/c1c(-c2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is LFRGUZVHFOKQAU-VXLYETTFSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-11-6-8-12(9-7-11)16-13(10-19)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-10,19,21H,1H3/b19-10+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 334.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 137214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).