6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one

C20H13BrN2O6S2 — CID 158299944

IUPAC6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-c3ccccc3)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H9NO3S.C7H4BrNO3S/c15-13-11-7-6-10(9-4-2-1-3-5-9)8-12(11)18(16,17)14-13;8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-8H,(H,14,15);1-3H,(H,9,10)
InChIKeyGMJNEJOLKSUWJX-UHFFFAOYSA-N
MW521.37 g/mol
LogP2.67
Rot. Bonds1

About 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one

6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one (PubChem CID 158299944) has the molecular formula C20H13BrN2O6S2 and a molecular weight of 521.37 g/mol. Its IUPAC name is 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one
PubChem CID158299944
Molecular FormulaC20H13BrN2O6S2
Molecular Weight521.37 g/mol
Exact Mass519.94
IUPAC Name6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-c3ccccc3)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21
InChIInChI=1S/C13H9NO3S.C7H4BrNO3S/c15-13-11-7-6-10(9-4-2-1-3-5-9)8-12(11)18(16,17)14-13;8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-8H,(H,14,15);1-3H,(H,9,10)
InChIKeyGMJNEJOLKSUWJX-UHFFFAOYSA-N
XLogP2.67
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one (CID 158299944) is 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(-c3ccccc3)ccc21.O=C1NS(=O)(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one?
The InChIKey is GMJNEJOLKSUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S.C7H4BrNO3S/c15-13-11-7-6-10(9-4-2-1-3-5-9)8-12(11)18(16,17)14-13;8-4-1-2-5-6(3-4)13(11,12)9-7(5)10/h1-8H,(H,14,15);1-3H,(H,9,10).
What are the key properties of 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one?
6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one has a molecular weight of 521.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,1-dioxo-1,2-benzothiazol-3-one;1,1-dioxo-6-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 158299944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).