[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'}

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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).