(2-phenyl-1,3-benzothiazol-6-yl)boronic acid

C13H10BNO2S — CID 131531853

IUPAC(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
SMILESOB(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C13H10BNO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8,16-17H
InChIKeyGBTINMMGXJHOGZ-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.64
Rot. Bonds2

About (2-phenyl-1,3-benzothiazol-6-yl)boronic acid

(2-phenyl-1,3-benzothiazol-6-yl)boronic acid (PubChem CID 131531853) has the molecular formula C13H10BNO2S and a molecular weight of 255.11 g/mol. Its IUPAC name is (2-phenyl-1,3-benzothiazol-6-yl)boronic acid.

Molecular Properties

Compound Name(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
PubChem CID131531853
Molecular FormulaC13H10BNO2S
Molecular Weight255.11 g/mol
Exact Mass255.05
IUPAC Name(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
SMILESOB(O)c1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C13H10BNO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8,16-17H
InChIKeyGBTINMMGXJHOGZ-UHFFFAOYSA-N
XLogP1.64
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzothiazol-6-yl)boronic acid?
The IUPAC name of (2-phenyl-1,3-benzothiazol-6-yl)boronic acid (CID 131531853) is (2-phenyl-1,3-benzothiazol-6-yl)boronic acid.
What is the SMILES notation for (2-phenyl-1,3-benzothiazol-6-yl)boronic acid?
The canonical SMILES for (2-phenyl-1,3-benzothiazol-6-yl)boronic acid is OB(O)c1ccc2nc(-c3ccccc3)sc2c1.
What is the InChIKey of (2-phenyl-1,3-benzothiazol-6-yl)boronic acid?
The InChIKey is GBTINMMGXJHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BNO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8,16-17H.
What are the key properties of (2-phenyl-1,3-benzothiazol-6-yl)boronic acid?
(2-phenyl-1,3-benzothiazol-6-yl)boronic acid has a molecular weight of 255.11 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzothiazol-6-yl)boronic acid is sourced from PubChem (CID 131531853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).