2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one

C9H7N3OS — CID 123989227

IUPAC2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one
SMILESO=c1[nH][nH]c2c1NSc1ccccc1-2
InChIInChI=1S/C9H7N3OS/c13-9-8-7(10-11-9)5-3-1-2-4-6(5)14-12-8/h1-4,12H,(H2,10,11,13)
InChIKeyADAHBCBUBQEGKZ-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.80
Rot. Bonds

About 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one

2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one (PubChem CID 123989227) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one.

Molecular Properties

Compound Name2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one
PubChem CID123989227
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one
SMILESO=c1[nH][nH]c2c1NSc1ccccc1-2
InChIInChI=1S/C9H7N3OS/c13-9-8-7(10-11-9)5-3-1-2-4-6(5)14-12-8/h1-4,12H,(H2,10,11,13)
InChIKeyADAHBCBUBQEGKZ-UHFFFAOYSA-N
XLogP1.80
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one?
The IUPAC name of 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one (CID 123989227) is 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one.
What is the SMILES notation for 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one?
The canonical SMILES for 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one is O=c1[nH][nH]c2c1NSc1ccccc1-2.
What is the InChIKey of 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one?
The InChIKey is ADAHBCBUBQEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c13-9-8-7(10-11-9)5-3-1-2-4-6(5)14-12-8/h1-4,12H,(H2,10,11,13).
What are the key properties of 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one?
2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one has a molecular weight of 205.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydro-1H-pyrazolo[4,3-c][1,2]benzothiazin-3-one is sourced from PubChem (CID 123989227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).