4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one

C12H16N2O2S — CID 115216152

IUPAC4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCO)C(=O)C(C)S2
InChIInChI=1S/C12H16N2O2S/c1-8-12(16)14(5-6-15)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,15H,5-6H2,1-2H3
InChIKeyNNXFXMYDVZKTAF-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.55
Rot. Bonds3

About 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one

4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one (PubChem CID 115216152) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
PubChem CID115216152
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCO)C(=O)C(C)S2
InChIInChI=1S/C12H16N2O2S/c1-8-12(16)14(5-6-15)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,15H,5-6H2,1-2H3
InChIKeyNNXFXMYDVZKTAF-UHFFFAOYSA-N
XLogP1.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The IUPAC name of 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one (CID 115216152) is 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one is CNc1ccc2c(c1)N(CCO)C(=O)C(C)S2.
What is the InChIKey of 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The InChIKey is NNXFXMYDVZKTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-12(16)14(5-6-15)10-7-9(13-2)3-4-11(10)17-8/h3-4,7-8,13,15H,5-6H2,1-2H3.
What are the key properties of 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115216152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).