6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

C10H9BrFNO4S — CID 146223541

IUPAC6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C10H9BrFNO4S/c1-17-3-2-13-10(14)6-4-8(12)7(11)5-9(6)18(13,15)16/h4-5H,2-3H2,1H3
InChIKeyWDIXSXSACPOPBR-UHFFFAOYSA-N
MW338.15 g/mol
LogP1.38
Rot. Bonds3

About 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one

6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 146223541) has the molecular formula C10H9BrFNO4S and a molecular weight of 338.15 g/mol. Its IUPAC name is 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID146223541
Molecular FormulaC10H9BrFNO4S
Molecular Weight338.15 g/mol
Exact Mass336.94
IUPAC Name6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C10H9BrFNO4S/c1-17-3-2-13-10(14)6-4-8(12)7(11)5-9(6)18(13,15)16/h4-5H,2-3H2,1H3
InChIKeyWDIXSXSACPOPBR-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 146223541) is 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is COCCN1C(=O)c2cc(F)c(Br)cc2S1(=O)=O.
What is the InChIKey of 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is WDIXSXSACPOPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO4S/c1-17-3-2-13-10(14)6-4-8(12)7(11)5-9(6)18(13,15)16/h4-5H,2-3H2,1H3.
What are the key properties of 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 338.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 146223541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).