ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

C12H14N2O5S — CID 91148825

IUPACethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2ccc(OC)cc2N1
InChIInChI=1S/C12H14N2O5S/c1-3-19-12(15)7-11-13-9-6-8(18-2)4-5-10(9)20(16,17)14-11/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyBZLIMSHMHJNOFO-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.16
Rot. Bonds4

About ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate

ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (PubChem CID 91148825) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
PubChem CID91148825
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
SMILESCCOC(=O)CC1=NS(=O)(=O)c2ccc(OC)cc2N1
InChIInChI=1S/C12H14N2O5S/c1-3-19-12(15)7-11-13-9-6-8(18-2)4-5-10(9)20(16,17)14-11/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyBZLIMSHMHJNOFO-UHFFFAOYSA-N
XLogP1.16
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate with MolForge

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Related Compounds

ethyl 2-(8-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
CID 10402406
ethyl 2-(5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate
CID 10020568
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 13155666
ethyl 2-(7-methoxyquinolin-3-yl)acetate
CID 90417413
ethyl 2-(2,7-dimethoxyanthracen-9-yl)acetate
CID 132539637
ethyl 2-[2-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320
ethyl 2-(7-methoxy-4-oxo-1H-quinolin-2-yl)acetate
CID 13064085
ethyl 2-(4-methoxy-2-octanoylphenyl)acetate
CID 153405787
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The IUPAC name of ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate (CID 91148825) is ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is CCOC(=O)CC1=NS(=O)(=O)c2ccc(OC)cc2N1.
What is the InChIKey of ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
The InChIKey is BZLIMSHMHJNOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-3-19-12(15)7-11-13-9-6-8(18-2)4-5-10(9)20(16,17)14-11/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate?
ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate has a molecular weight of 298.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetate is sourced from PubChem (CID 91148825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).