2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one

C18H12N4OS — CID 52916658

IUPAC2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESCc1ccc2ncc3c(=O)n(-c4nc5ccccc5s4)[nH]c3c2c1
InChIInChI=1S/C18H12N4OS/c1-10-6-7-13-11(8-10)16-12(9-19-13)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-9,21H,1H3
InChIKeyBVSTZZHJPJQUSC-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.79
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one

2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 52916658) has the molecular formula C18H12N4OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID52916658
Molecular FormulaC18H12N4OS
Molecular Weight332.39 g/mol
Exact Mass332.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESCc1ccc2ncc3c(=O)n(-c4nc5ccccc5s4)[nH]c3c2c1
InChIInChI=1S/C18H12N4OS/c1-10-6-7-13-11(8-10)16-12(9-19-13)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-9,21H,1H3
InChIKeyBVSTZZHJPJQUSC-UHFFFAOYSA-N
XLogP3.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
CID 52916659
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
ethane;7-methyl-2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one
CID 54513102
2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
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-methyl-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 2926568
2-(1,3-benzothiazol-2-yl)-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 950249
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
2-(1,3-benzothiazol-2-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1,7-dihydropyrazolo[3,4-b]pyridine-3,4-dione
CID 17121089
2-(1,3-benzothiazol-2-yl)-5-methyl-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 136755570
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2701434
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[(E)-C-methyl-N-(3-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727588

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one (CID 52916658) is 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one is Cc1ccc2ncc3c(=O)n(-c4nc5ccccc5s4)[nH]c3c2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is BVSTZZHJPJQUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4OS/c1-10-6-7-13-11(8-10)16-12(9-19-13)17(23)22(21-16)18-20-14-4-2-3-5-15(14)24-18/h2-9,21H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one?
2-(1,3-benzothiazol-2-yl)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 332.39 g/mol, XLogP of 3.79, 1 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)-8-methyl-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 52916658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).