2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one

C13H7Cl2NO4S — CID 22095886

IUPAC2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO4S/c14-9-5-7(6-10(15)12(9)17)16-13(18)8-3-1-2-4-11(8)21(16,19)20/h1-6,17H
InChIKeyPVGYAJKGOKRCPM-UHFFFAOYSA-N
MW344.18 g/mol
LogP3.05
Rot. Bonds1

About 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one

2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 22095886) has the molecular formula C13H7Cl2NO4S and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID22095886
Molecular FormulaC13H7Cl2NO4S
Molecular Weight344.18 g/mol
Exact Mass342.95
IUPAC Name2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO4S/c14-9-5-7(6-10(15)12(9)17)16-13(18)8-3-1-2-4-11(8)21(16,19)20/h1-6,17H
InChIKeyPVGYAJKGOKRCPM-UHFFFAOYSA-N
XLogP3.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
2-(3-bromo-5-chloro-4-hydroxyphenyl)isoindole-1,3-dione
CID 168517011
1-oxo-2-phenyl-1-sulfanylidene-1,2-benzothiazol-3-one
CID 134612954
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
CID 170564791
CID 170564791
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzoate
CID 12888522
1,1-dioxo-2-quinolin-2-yl-1,2-benzothiazol-3-one
CID 162419792
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)benzene-1,3-dicarbonitrile
CID 12888517
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 162699118
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
1-chloro-1-(2-chlorophenyl)-2-methyl-1,2-benzothiazol-3-one
CID 10733855

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 22095886) is 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PVGYAJKGOKRCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO4S/c14-9-5-7(6-10(15)12(9)17)16-13(18)8-3-1-2-4-11(8)21(16,19)20/h1-6,17H.
What are the key properties of 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one?
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 344.18 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 22095886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).