[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid

C13H11BN2O2S — CID 140929260

IUPAC[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
SMILESNc1ccc(-c2nc3ccc(B(O)O)cc3s2)cc1
InChIInChI=1S/C13H11BN2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7,17-18H,15H2
InChIKeyYOWFNZOWISPCAC-UHFFFAOYSA-N
MW270.12 g/mol
LogP1.23
Rot. Bonds2

About [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid

[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid (PubChem CID 140929260) has the molecular formula C13H11BN2O2S and a molecular weight of 270.12 g/mol. Its IUPAC name is [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid.

Molecular Properties

Compound Name[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
PubChem CID140929260
Molecular FormulaC13H11BN2O2S
Molecular Weight270.12 g/mol
Exact Mass270.06
IUPAC Name[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
SMILESNc1ccc(-c2nc3ccc(B(O)O)cc3s2)cc1
InChIInChI=1S/C13H11BN2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7,17-18H,15H2
InChIKeyYOWFNZOWISPCAC-UHFFFAOYSA-N
XLogP1.23
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
CID 131531853
(2-amino-1,3-benzothiazol-6-yl)boronic acid
CID 119086634
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
CID 59547157
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 3147179
ethane;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-amine
CID 144945336
2-(4-methylsulfonylphenyl)-1,3-benzothiazol-6-amine
CID 66203444
4-[6-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]aniline;hydrate;hydrochloride
CID 118713163
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid?
The IUPAC name of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid (CID 140929260) is [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid.
What is the SMILES notation for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid?
The canonical SMILES for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid is Nc1ccc(-c2nc3ccc(B(O)O)cc3s2)cc1.
What is the InChIKey of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid?
The InChIKey is YOWFNZOWISPCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BN2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7,17-18H,15H2.
What are the key properties of [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid?
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid has a molecular weight of 270.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid is sourced from PubChem (CID 140929260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).