5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C12H16N2O3S — CID 84640770

IUPAC5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCC1C(=O)Nc2c(ccc(C)c2C)S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-7-4-5-9-11(8(7)2)14-12(15)10(6-13-3)18(9,16)17/h4-5,10,13H,6H2,1-3H3,(H,14,15)
InChIKeyLTSJEHRQPXCPTQ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.62
Rot. Bonds2

About 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 84640770) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID84640770
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCC1C(=O)Nc2c(ccc(C)c2C)S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-7-4-5-9-11(8(7)2)14-12(15)10(6-13-3)18(9,16)17/h4-5,10,13H,6H2,1-3H3,(H,14,15)
InChIKeyLTSJEHRQPXCPTQ-UHFFFAOYSA-N
XLogP0.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one with MolForge

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Related Compounds

5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84640759
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
3-amino-6,7-dimethyl-1,3-dihydroindol-2-one
CID 82018918
2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
CID 84643300
2-(aminomethyl)-6,7-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635233
3-(2-hydroxypropylamino)-6,7-dimethyl-1,3-dihydroindol-2-one
CID 114991972
3-(3-methoxypropylamino)-6,7-dimethyl-1,3-dihydroindol-2-one
CID 114990077
2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635223
2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84633716
7,8-dimethyl-3,4,4a,6-tetrahydro-2H-pyrazino[1,2-a]quinoxaline-1,5-dione
CID 84631890
2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one
CID 84633864
(3,4,5,6-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanamine
CID 84640902

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 84640770) is 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is CNCC1C(=O)Nc2c(ccc(C)c2C)S1(=O)=O.
What is the InChIKey of 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is LTSJEHRQPXCPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-4-5-9-11(8(7)2)14-12(15)10(6-13-3)18(9,16)17/h4-5,10,13H,6H2,1-3H3,(H,14,15).
What are the key properties of 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 268.34 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).