5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C12H16N2O3S — CID 84640759

IUPAC5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCCC1C(=O)Nc2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-8-4-3-5-9-11(8)14-12(15)10(6-7-13-2)18(9,16)17/h3-5,10,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyMSEOGCSCILTTJM-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.70
Rot. Bonds3

About 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 84640759) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID84640759
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCCC1C(=O)Nc2c(C)cccc2S1(=O)=O
InChIInChI=1S/C12H16N2O3S/c1-8-4-3-5-9-11(8)14-12(15)10(6-7-13-2)18(9,16)17/h3-5,10,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyMSEOGCSCILTTJM-UHFFFAOYSA-N
XLogP0.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-2-(methylaminomethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84640770
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
3-(2-aminoethylamino)-7-methyl-1,3-dihydroindol-2-one
CID 82236321
3-(3-methoxypropylamino)-7-methyl-1,3-dihydroindol-2-one
CID 114997955
2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635223
N-methyl-2-(4-methyl-2,3-dihydro-1H-indol-2-yl)ethanamine
CID 117198308
N-methyl-2-[(7-methyl-2-oxo-1,3-dihydroindol-3-yl)amino]acetamide
CID 114997880
3-(2-ethoxyethylamino)-7-methyl-1,3-dihydroindol-2-one
CID 114997957
(3S)-3,8-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 131142499
5-methyl-1,1-dioxo-3,4-dihydro-1λ6,4-benzothiazin-2-one
CID 115094758
7-methyl-3-[(2-methylcyclopropyl)amino]-1,3-dihydroindol-2-one
CID 115001699
3-(ethylamino)-8-methyl-3,4-dihydro-1H-quinolin-2-one
CID 14627274

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 84640759) is 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is CNCCC1C(=O)Nc2c(C)cccc2S1(=O)=O.
What is the InChIKey of 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is MSEOGCSCILTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-4-3-5-9-11(8)14-12(15)10(6-7-13-2)18(9,16)17/h3-5,10,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 268.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84640759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).