2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one

C19H16N4O2S — CID 4646941

IUPAC2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C19H16N4O2S/c24-11-10-20-12-14-17(13-6-2-1-3-7-13)22-23(18(14)25)19-21-15-8-4-5-9-16(15)26-19/h1-9,12,22,24H,10-11H2/b20-12+
InChIKeyKOTAUGLXQGCOTO-UDWIEESQSA-N
MW364.43 g/mol
LogP2.85
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 4646941) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
PubChem CID4646941
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C19H16N4O2S/c24-11-10-20-12-14-17(13-6-2-1-3-7-13)22-23(18(14)25)19-21-15-8-4-5-9-16(15)26-19/h1-9,12,22,24H,10-11H2/b20-12+
InChIKeyKOTAUGLXQGCOTO-UDWIEESQSA-N
XLogP2.85
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(N-butyl-C-methylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135624561
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
2-(1,3-benzothiazol-2-yl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 4300135
2-(1,3-benzothiazol-2-yl)-4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728546
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)-4-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 2882623
methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687761
2-(1,3-benzothiazol-2-yl)-4-[2-(2-methyl-1H-indol-3-yl)ethyliminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3406506
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 137090272
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-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 1117877

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one (CID 4646941) is 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one is O=c1c(/C=N/CCO)c(-c2ccccc2)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
The InChIKey is KOTAUGLXQGCOTO-UDWIEESQSA-N. The full InChI is InChI=1S/C19H16N4O2S/c24-11-10-20-12-14-17(13-6-2-1-3-7-13)22-23(18(14)25)19-21-15-8-4-5-9-16(15)26-19/h1-9,12,22,24H,10-11H2/b20-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 364.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4646941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).