ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

C11H11BrN2O4S — CID 10020568

IUPACethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H11BrN2O4S/c1-2-18-10(15)6-9-13-11-7(12)4-3-5-8(11)19(16,17)14-9/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyBVECTDUANKYKAC-UHFFFAOYSA-N
MW347.19 g/mol
LogP1.91
Rot. Bonds3

About ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (PubChem CID 10020568) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
PubChem CID10020568
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Nameethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H11BrN2O4S/c1-2-18-10(15)6-9-13-11-7(12)4-3-5-8(11)19(16,17)14-9/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyBVECTDUANKYKAC-UHFFFAOYSA-N
XLogP1.91
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (CID 10020568) is ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is CCOC(=O)CC1=NS(=O)(=O)c2cccc(Br)c2N1.
What is the InChIKey of ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The InChIKey is BVECTDUANKYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c1-2-18-10(15)6-9-13-11-7(12)4-3-5-8(11)19(16,17)14-9/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate has a molecular weight of 347.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is sourced from PubChem (CID 10020568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).