3H-1,2,3-benzothiadiazol-2-ylboronic acid

C6H7BN2O2S — CID 141298211

IUPAC3H-1,2,3-benzothiadiazol-2-ylboronic acid
SMILESOB(O)N1Nc2ccccc2S1
InChIInChI=1S/C6H7BN2O2S/c10-7(11)9-8-5-3-1-2-4-6(5)12-9/h1-4,8,10-11H
InChIKeyWIVTXGOBJSOWEN-UHFFFAOYSA-N
MW182.01 g/mol
LogP0.31
Rot. Bonds1

About 3H-1,2,3-benzothiadiazol-2-ylboronic acid

3H-1,2,3-benzothiadiazol-2-ylboronic acid (PubChem CID 141298211) has the molecular formula C6H7BN2O2S and a molecular weight of 182.01 g/mol. Its IUPAC name is 3H-1,2,3-benzothiadiazol-2-ylboronic acid.

Molecular Properties

Compound Name3H-1,2,3-benzothiadiazol-2-ylboronic acid
PubChem CID141298211
Molecular FormulaC6H7BN2O2S
Molecular Weight182.01 g/mol
Exact Mass182.03
IUPAC Name3H-1,2,3-benzothiadiazol-2-ylboronic acid
SMILESOB(O)N1Nc2ccccc2S1
InChIInChI=1S/C6H7BN2O2S/c10-7(11)9-8-5-3-1-2-4-6(5)12-9/h1-4,8,10-11H
InChIKeyWIVTXGOBJSOWEN-UHFFFAOYSA-N
XLogP0.31
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.01
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3H-1,2,3-benzothiadiazole
CID 66810769
boric acid;10H-phenothiazine
CID 159987394
4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine
CID 143402060
2-(methylamino)-4H-1,2,4-benzothiadiazin-3-one
CID 70417080
2-benzyl-3,4-dihydro-1,2,4-benzothiadiazine
CID 154486612
10H-[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine
CID 137166398
copper;10H-phenothiazine;hydrochloride
CID 70634229
ethane;10H-phenothiazine
CID 90730014
2-sulfanyl-1,3-dihydrobenzotriazole
CID 57041779
10H-phenothiazin-4-yloxyboronic acid
CID 174928226
(2S)-2-[(2R)-2,3-dihydro-1,3-benzothiazol-2-yl]-2,3-dihydro-1,3-benzothiazole
CID 92543565
1-(4H-1,4-benzothiazin-2-yl)ethanone
CID 12856340

Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzothiadiazol-2-ylboronic acid?
The IUPAC name of 3H-1,2,3-benzothiadiazol-2-ylboronic acid (CID 141298211) is 3H-1,2,3-benzothiadiazol-2-ylboronic acid.
What is the SMILES notation for 3H-1,2,3-benzothiadiazol-2-ylboronic acid?
The canonical SMILES for 3H-1,2,3-benzothiadiazol-2-ylboronic acid is OB(O)N1Nc2ccccc2S1.
What is the InChIKey of 3H-1,2,3-benzothiadiazol-2-ylboronic acid?
The InChIKey is WIVTXGOBJSOWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O2S/c10-7(11)9-8-5-3-1-2-4-6(5)12-9/h1-4,8,10-11H.
What are the key properties of 3H-1,2,3-benzothiadiazol-2-ylboronic acid?
3H-1,2,3-benzothiadiazol-2-ylboronic acid has a molecular weight of 182.01 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzothiadiazol-2-ylboronic acid is sourced from PubChem (CID 141298211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).