2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H8BrNO3S — CID 971231

IUPAC2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1c1ccccc1Br
InChIInChI=1S/C13H8BrNO3S/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)19(15,17)18/h1-8H
InChIKeyCGABIVHLIOXBQG-UHFFFAOYSA-N
MW338.18 g/mol
LogP2.80
Rot. Bonds1

About 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 971231) has the molecular formula C13H8BrNO3S and a molecular weight of 338.18 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID971231
Molecular FormulaC13H8BrNO3S
Molecular Weight338.18 g/mol
Exact Mass336.94
IUPAC Name2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1c1ccccc1Br
InChIInChI=1S/C13H8BrNO3S/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)19(15,17)18/h1-8H
InChIKeyCGABIVHLIOXBQG-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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Related Compounds

methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile
CID 12888517
4-bromo-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 117003940
2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 139083885
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886
1,1-dioxo-2-quinolin-2-yl-1,2-benzothiazol-3-one
CID 162419792
1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
CID 134612954
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
CID 170564791
CID 170564791
2-[2-(4-bromophenyl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10316807
2-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetic acid
CID 10663280
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3842968

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 971231) is 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is CGABIVHLIOXBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3S/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)19(15,17)18/h1-8H.
What are the key properties of 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2-bromophenyl)-1,1-dioxo-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 2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 971231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).