6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one

C13H7BrN2OS — CID 59750379

IUPAC6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccccn2)sc2ccc(Br)cc12
InChIInChI=1S/C13H7BrN2OS/c14-8-4-5-11-9(7-8)12(17)16-13(18-11)10-3-1-2-6-15-10/h1-7H
InChIKeyORDUAUYKISZKGE-UHFFFAOYSA-N
MW319.18 g/mol
LogP3.48
Rot. Bonds1

About 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one

6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one (PubChem CID 59750379) has the molecular formula C13H7BrN2OS and a molecular weight of 319.18 g/mol. Its IUPAC name is 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one
PubChem CID59750379
Molecular FormulaC13H7BrN2OS
Molecular Weight319.18 g/mol
Exact Mass317.95
IUPAC Name6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one
SMILESO=c1nc(-c2ccccn2)sc2ccc(Br)cc12
InChIInChI=1S/C13H7BrN2OS/c14-8-4-5-11-9(7-8)12(17)16-13(18-11)10-3-1-2-6-15-10/h1-7H
InChIKeyORDUAUYKISZKGE-UHFFFAOYSA-N
XLogP3.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one?
The IUPAC name of 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one (CID 59750379) is 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one.
What is the SMILES notation for 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one?
The canonical SMILES for 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one is O=c1nc(-c2ccccn2)sc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one?
The InChIKey is ORDUAUYKISZKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2OS/c14-8-4-5-11-9(7-8)12(17)16-13(18-11)10-3-1-2-6-15-10/h1-7H.
What are the key properties of 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one?
6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one has a molecular weight of 319.18 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-pyridin-2-yl-1,3-benzothiazin-4-one is sourced from PubChem (CID 59750379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).