6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one

C13H18N2O2S — CID 115258899

IUPAC6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCOCNCCc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2O2S/c1-9-13(16)15-11-7-10(3-4-12(11)18-9)5-6-14-8-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyOYDWNSOAERVHSO-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds5

About 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one

6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 115258899) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID115258899
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCOCNCCc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H18N2O2S/c1-9-13(16)15-11-7-10(3-4-12(11)18-9)5-6-14-8-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyOYDWNSOAERVHSO-UHFFFAOYSA-N
XLogP1.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228289
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550200
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one (CID 115258899) is 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one is COCNCCc1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is OYDWNSOAERVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-13(16)15-11-7-10(3-4-12(11)18-9)5-6-14-8-17-2/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one?
6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methoxymethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115258899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).