2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one

C18H15N5OS — CID 136755570

IUPAC2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
SMILESCC(=Nc1ccccn1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H15N5OS/c1-11(20-15-9-5-6-10-19-15)16-12(2)22-23(17(16)24)18-21-13-7-3-4-8-14(13)25-18/h3-10,22H,1-2H3
InChIKeyIUHQZUXDTFGDDM-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.62
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one (PubChem CID 136755570) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
PubChem CID136755570
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
SMILESCC(=Nc1ccccn1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H15N5OS/c1-11(20-15-9-5-6-10-19-15)16-12(2)22-23(17(16)24)18-21-13-7-3-4-8-14(13)25-18/h3-10,22H,1-2H3
InChIKeyIUHQZUXDTFGDDM-UHFFFAOYSA-N
XLogP3.62
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
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)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727588
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)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
2-(1,3-benzothiazol-2-yl)-4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727654
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727528
2-(1,3-benzothiazol-2-yl)-4-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3767949
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
CID 135512909
ethyl 5-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-1H-pyrazole-4-carboxylate
CID 135403500
4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 135727710
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727538
2-(1,3-benzothiazol-2-yl)-4-[N-[2-(4-chlorophenyl)sulfanylethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 3765644

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one (CID 136755570) is 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one is CC(=Nc1ccccn1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one?
The InChIKey is IUHQZUXDTFGDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11(20-15-9-5-6-10-19-15)16-12(2)22-23(17(16)24)18-21-13-7-3-4-8-14(13)25-18/h3-10,22H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one has a molecular weight of 349.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136755570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).