5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

C7H4BrNO4S — CID 130352017

IUPAC5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc(Br)ccc2S(=O)(=O)N1O
InChIInChI=1S/C7H4BrNO4S/c8-4-1-2-6-5(3-4)7(10)9(11)14(6,12)13/h1-3,11H
InChIKeySNOLMQJBNCKDQB-UHFFFAOYSA-N
MW278.08 g/mol
LogP0.98
Rot. Bonds

About 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 130352017) has the molecular formula C7H4BrNO4S and a molecular weight of 278.08 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID130352017
Molecular FormulaC7H4BrNO4S
Molecular Weight278.08 g/mol
Exact Mass276.90
IUPAC Name5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc(Br)ccc2S(=O)(=O)N1O
InChIInChI=1S/C7H4BrNO4S/c8-4-1-2-6-5(3-4)7(10)9(11)14(6,12)13/h1-3,11H
InChIKeySNOLMQJBNCKDQB-UHFFFAOYSA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 47155920
2-bromodibenzothiophene 5,5-dioxide
CID 554821
5-bromo-1,1-dioxo-1-benzothiophen-3-one
CID 90458902
2-[(4-bromophenyl)methyl]-5-iodo-1,1-dioxo-1,2-benzothiazol-3-one
CID 79783928
9-bromo-2-fluoro-6-methylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 177445095
6-bromo-4-chloro-N,2-dimethyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 46870561
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
6-bromo-2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
CID 139597486
3,6-dibromo-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 131335873
2,7-dibromophenanthrene-9,10-dione
CID 159425513
5-(bromomethyl)-2-methyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 22915172
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (CID 130352017) is 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2cc(Br)ccc2S(=O)(=O)N1O.
What is the InChIKey of 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is SNOLMQJBNCKDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO4S/c8-4-1-2-6-5(3-4)7(10)9(11)14(6,12)13/h1-3,11H.
What are the key properties of 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 278.08 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 130352017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).