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

C10H10BrNO4S — CID 47155920

IUPAC5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C10H10BrNO4S/c1-16-5-4-12-10(13)8-6-7(11)2-3-9(8)17(12,14)15/h2-3,6H,4-5H2,1H3
InChIKeyZEOUJJOWYOBEIN-UHFFFAOYSA-N
MW320.16 g/mol
LogP1.24
Rot. Bonds3

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

5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 47155920) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID47155920
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOCCN1C(=O)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C10H10BrNO4S/c1-16-5-4-12-10(13)8-6-7(11)2-3-9(8)17(12,14)15/h2-3,6H,4-5H2,1H3
InChIKeyZEOUJJOWYOBEIN-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one (CID 47155920) is 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is COCCN1C(=O)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ZEOUJJOWYOBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c1-16-5-4-12-10(13)8-6-7(11)2-3-9(8)17(12,14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one?
5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 320.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethyl)-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 47155920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).