(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid

C8H8BNO3S — CID 91756091

IUPAC(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
SMILESO=C1CSc2cc(B(O)O)ccc2N1
InChIInChI=1S/C8H8BNO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3,12-13H,4H2,(H,10,11)
InChIKeyPJRMSKWZWDXWEN-UHFFFAOYSA-N
MW209.03 g/mol
LogP-0.59
Rot. Bonds1

About (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid

(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid (PubChem CID 91756091) has the molecular formula C8H8BNO3S and a molecular weight of 209.03 g/mol. Its IUPAC name is (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid.

Molecular Properties

Compound Name(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
PubChem CID91756091
Molecular FormulaC8H8BNO3S
Molecular Weight209.03 g/mol
Exact Mass209.03
IUPAC Name(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
SMILESO=C1CSc2cc(B(O)O)ccc2N1
InChIInChI=1S/C8H8BNO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3,12-13H,4H2,(H,10,11)
InChIKeyPJRMSKWZWDXWEN-UHFFFAOYSA-N
XLogP-0.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
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 (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid?
The IUPAC name of (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid (CID 91756091) is (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid.
What is the SMILES notation for (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid?
The canonical SMILES for (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid is O=C1CSc2cc(B(O)O)ccc2N1.
What is the InChIKey of (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid?
The InChIKey is PJRMSKWZWDXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3,12-13H,4H2,(H,10,11).
What are the key properties of (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid?
(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid has a molecular weight of 209.03 g/mol, XLogP of -0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid is sourced from PubChem (CID 91756091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).