ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate

C11H12N2O4S — CID 658835

IUPACethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C11H12N2O4S/c1-2-17-11(14)7-10-12-8-5-3-4-6-9(8)18(15,16)13-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeySEHQSTFDJKDJQL-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate

ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate (PubChem CID 658835) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate
PubChem CID658835
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Nameethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C11H12N2O4S/c1-2-17-11(14)7-10-12-8-5-3-4-6-9(8)18(15,16)13-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeySEHQSTFDJKDJQL-UHFFFAOYSA-N
XLogP1.15
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate?
The IUPAC name of ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate (CID 658835) is ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate is CCOC(=O)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate?
The InChIKey is SEHQSTFDJKDJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-17-11(14)7-10-12-8-5-3-4-6-9(8)18(15,16)13-10/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate?
ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate has a molecular weight of 268.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)acetate is sourced from PubChem (CID 658835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).