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

C7H7BN2O2S — CID 119086634

IUPAC(2-amino-1,3-benzothiazol-6-yl)boronic acid
SMILESNc1nc2ccc(B(O)O)cc2s1
InChIInChI=1S/C7H7BN2O2S/c9-7-10-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H2,9,10)
InChIKeyVRUIFEZMUYLQGH-UHFFFAOYSA-N
MW194.02 g/mol
LogP-0.44
Rot. Bonds1

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

(2-amino-1,3-benzothiazol-6-yl)boronic acid (PubChem CID 119086634) has the molecular formula C7H7BN2O2S and a molecular weight of 194.02 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)boronic acid.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)boronic acid
PubChem CID119086634
Molecular FormulaC7H7BN2O2S
Molecular Weight194.02 g/mol
Exact Mass194.03
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)boronic acid
SMILESNc1nc2ccc(B(O)O)cc2s1
InChIInChI=1S/C7H7BN2O2S/c9-7-10-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H2,9,10)
InChIKeyVRUIFEZMUYLQGH-UHFFFAOYSA-N
XLogP-0.44
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.02
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
CID 140929260
(2-phenyl-1,3-benzothiazol-6-yl)boronic acid
CID 131531853
2-amino-1,3-benzothiazole-5,6-diol
CID 13158929
6-fluoro-1,3-benzothiazol-2-amine;hydrobromide
CID 139217681
N-(2-amino-1,3-benzothiazol-6-yl)-N-oxidohydroxylamine
CID 163173457
6-hydrazinyl-1,3-benzothiazol-2-amine
CID 116994182
6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
CID 2735964
6-N,6-N-dimethyl-1,3-benzothiazole-2,6-diamine
CID 17244961
(NE)-N-[1-(2-amino-1,3-benzothiazol-6-yl)ethylidene]hydroxylamine
CID 86767320
2-amino-1,3-benzothiazole-6-sulfonyl fluoride
CID 130156167
CID 158604119
CID 158604119
2-amino-N'-hydrazinyl-1,3-benzothiazole-6-carboximidamide
CID 170733892

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)boronic acid?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)boronic acid (CID 119086634) is (2-amino-1,3-benzothiazol-6-yl)boronic acid.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)boronic acid?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)boronic acid is Nc1nc2ccc(B(O)O)cc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)boronic acid?
The InChIKey is VRUIFEZMUYLQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BN2O2S/c9-7-10-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H2,9,10).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)boronic acid?
(2-amino-1,3-benzothiazol-6-yl)boronic acid has a molecular weight of 194.02 g/mol, XLogP of -0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)boronic acid is sourced from PubChem (CID 119086634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).