2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C13H15BrN2O3S — CID 166370281

IUPAC2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)=C(Br)CN1C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15BrN2O3S/c1-9(2)10(14)8-16-13(17)15(3)11-6-4-5-7-12(11)20(16,18)19/h4-7H,8H2,1-3H3
InChIKeyINWZONKOLQPMGQ-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.94
Rot. Bonds2

About 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 166370281) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID166370281
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)=C(Br)CN1C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H15BrN2O3S/c1-9(2)10(14)8-16-13(17)15(3)11-6-4-5-7-12(11)20(16,18)19/h4-7H,8H2,1-3H3
InChIKeyINWZONKOLQPMGQ-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-methyl-2-(2-methylprop-2-enyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 91206594
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
CID 91272415
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
CID 44891109
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
3-methyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 54363480
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-butyl-6-methoxy-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 139664353
3-methyl-5-(1,1,3-trioxo-1,2-benzothiazol-2-yl)pent-2-enenitrile
CID 54235634
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(4-bromobut-2-enyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 3842968
2-(dimethylamino)-1-(6-ethyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)ethanone
CID 14868698

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 166370281) is 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CC(C)=C(Br)CN1C(=O)N(C)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is INWZONKOLQPMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-9(2)10(14)8-16-13(17)15(3)11-6-4-5-7-12(11)20(16,18)19/h4-7H,8H2,1-3H3.
What are the key properties of 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 359.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylbut-2-enyl)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 166370281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).