4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

C13H8BrNO3S — CID 117003940

IUPAC4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2c(Br)cccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8BrNO3S/c14-10-7-4-8-11-12(10)13(16)15(19(11,17)18)9-5-2-1-3-6-9/h1-8H
InChIKeyJHBLNIFFRLROGT-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.80
Rot. Bonds1

About 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one

4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (PubChem CID 117003940) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
PubChem CID117003940
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
SMILESO=C1c2c(Br)cccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C13H8BrNO3S/c14-10-7-4-8-11-12(10)13(16)15(19(11,17)18)9-5-2-1-3-6-9/h1-8H
InChIKeyJHBLNIFFRLROGT-UHFFFAOYSA-N
XLogP2.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The IUPAC name of 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one (CID 117003940) is 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The canonical SMILES for 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is O=C1c2c(Br)cccc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
The InChIKey is JHBLNIFFRLROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-10-7-4-8-11-12(10)13(16)15(19(11,17)18)9-5-2-1-3-6-9/h1-8H.
What are the key properties of 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one?
4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one has a molecular weight of 338.18 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 117003940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).