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

C17H9BrN4OS — CID 52916659

IUPAC2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cnc3ccc(Br)cc3c2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C17H9BrN4OS/c18-9-5-6-12-10(7-9)15-11(8-19-12)16(23)22(21-15)17-20-13-3-1-2-4-14(13)24-17/h1-8,21H
InChIKeyNGUGSVBBHATPRY-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.24
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 52916659) has the molecular formula C17H9BrN4OS and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
PubChem CID52916659
Molecular FormulaC17H9BrN4OS
Molecular Weight397.26 g/mol
Exact Mass395.97
IUPAC Name2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESO=c1c2cnc3ccc(Br)cc3c2[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C17H9BrN4OS/c18-9-5-6-12-10(7-9)15-11(8-19-12)16(23)22(21-15)17-20-13-3-1-2-4-14(13)24-17/h1-8,21H
InChIKeyNGUGSVBBHATPRY-UHFFFAOYSA-N
XLogP4.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one (CID 52916659) is 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one is O=c1c2cnc3ccc(Br)cc3c2[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is NGUGSVBBHATPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4OS/c18-9-5-6-12-10(7-9)15-11(8-19-12)16(23)22(21-15)17-20-13-3-1-2-4-14(13)24-17/h1-8,21H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one?
2-(1,3-benzothiazol-2-yl)-8-bromo-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 397.26 g/mol, XLogP of 4.24, 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-bromo-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 52916659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).