2H-pyrazolo[3,4-g][1,3]benzothiazole

C8H5N3S — CID 45077700

IUPAC2H-pyrazolo[3,4-g][1,3]benzothiazole
SMILESC1=NN=c2ccc3c(c21)SCN=3
InChIInChI=1S/C8H5N3S/c1-2-7-8(12-4-9-7)5-3-10-11-6(1)5/h1-3H,4H2
InChIKeyDVHSORRUCWFVLS-UHFFFAOYSA-N
MW175.22 g/mol
LogP0.34
Rot. Bonds

About 2H-pyrazolo[3,4-g][1,3]benzothiazole

2H-pyrazolo[3,4-g][1,3]benzothiazole (PubChem CID 45077700) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 2H-pyrazolo[3,4-g][1,3]benzothiazole.

Molecular Properties

Compound Name2H-pyrazolo[3,4-g][1,3]benzothiazole
PubChem CID45077700
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name2H-pyrazolo[3,4-g][1,3]benzothiazole
SMILESC1=NN=c2ccc3c(c21)SCN=3
InChIInChI=1S/C8H5N3S/c1-2-7-8(12-4-9-7)5-3-10-11-6(1)5/h1-3H,4H2
InChIKeyDVHSORRUCWFVLS-UHFFFAOYSA-N
XLogP0.34
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrazolo[3,4-g][1,3]benzothiazole?
The IUPAC name of 2H-pyrazolo[3,4-g][1,3]benzothiazole (CID 45077700) is 2H-pyrazolo[3,4-g][1,3]benzothiazole.
What is the SMILES notation for 2H-pyrazolo[3,4-g][1,3]benzothiazole?
The canonical SMILES for 2H-pyrazolo[3,4-g][1,3]benzothiazole is C1=NN=c2ccc3c(c21)SCN=3.
What is the InChIKey of 2H-pyrazolo[3,4-g][1,3]benzothiazole?
The InChIKey is DVHSORRUCWFVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c1-2-7-8(12-4-9-7)5-3-10-11-6(1)5/h1-3H,4H2.
What are the key properties of 2H-pyrazolo[3,4-g][1,3]benzothiazole?
2H-pyrazolo[3,4-g][1,3]benzothiazole has a molecular weight of 175.22 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrazolo[3,4-g][1,3]benzothiazole is sourced from PubChem (CID 45077700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).