methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate

C11H16N2O4S — CID 117061646

IUPACmethyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate
SMILESC=C1NS(=O)(=O)N(CC(=O)OC)C2=C1CCCC2
InChIInChI=1S/C11H16N2O4S/c1-8-9-5-3-4-6-10(9)13(7-11(14)17-2)18(15,16)12-8/h12H,1,3-7H2,2H3
InChIKeyVSTRXLZLYIGOFO-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.65
Rot. Bonds2

About methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate

methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate (PubChem CID 117061646) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate
PubChem CID117061646
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate
SMILESC=C1NS(=O)(=O)N(CC(=O)OC)C2=C1CCCC2
InChIInChI=1S/C11H16N2O4S/c1-8-9-5-3-4-6-10(9)13(7-11(14)17-2)18(15,16)12-8/h12H,1,3-7H2,2H3
InChIKeyVSTRXLZLYIGOFO-UHFFFAOYSA-N
XLogP0.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate?
The IUPAC name of methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate (CID 117061646) is methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate?
The canonical SMILES for methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate is C=C1NS(=O)(=O)N(CC(=O)OC)C2=C1CCCC2.
What is the InChIKey of methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate?
The InChIKey is VSTRXLZLYIGOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8-9-5-3-4-6-10(9)13(7-11(14)17-2)18(15,16)12-8/h12H,1,3-7H2,2H3.
What are the key properties of methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate?
methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate has a molecular weight of 272.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylidene-2,2-dioxo-5,6,7,8-tetrahydro-2λ6,1,3-benzothiadiazin-1-yl)acetate is sourced from PubChem (CID 117061646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).