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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Related Compounds

2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
CID 134612954
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886
3-ethyl-2-phenyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 130338620
13-bromo-4-oxa-18λ6-thia-1-azapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-2,5,7(19),8,10,12(17),13,15-octaene 18,18-dioxide
CID 125477893
1-bromo-5,5-dimethyldibenzothiophene
CID 139447500
1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277186
4-fluoro-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 174810630
1,6-dibromo-10,10-dioxothioxanthen-9-one
CID 135133754
2-[2-(2-bromophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 139083885

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).