6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C9H10N2O3S — CID 59150138

IUPAC6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C9H10N2O3S/c1-10-6-2-3-8-7(4-6)11-9(12)5-15(8,13)14/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyPORGDKXBQVBVAK-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.45
Rot. Bonds1

About 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 59150138) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID59150138
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C9H10N2O3S/c1-10-6-2-3-8-7(4-6)11-9(12)5-15(8,13)14/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyPORGDKXBQVBVAK-UHFFFAOYSA-N
XLogP0.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 59150138) is 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is CNc1ccc2c(c1)NC(=O)CS2(=O)=O.
What is the InChIKey of 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is PORGDKXBQVBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-10-6-2-3-8-7(4-6)11-9(12)5-15(8,13)14/h2-4,10H,5H2,1H3,(H,11,12).
What are the key properties of 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 226.26 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 59150138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).