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

C12H16N2O2S — CID 115216197

IUPAC6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CN)cc2N(CCO)C1=O
InChIInChI=1S/C12H16N2O2S/c1-8-12(16)14(4-5-15)10-6-9(7-13)2-3-11(10)17-8/h2-3,6,8,15H,4-5,7,13H2,1H3
InChIKeyXCUJMNLUTNDAJT-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.96
Rot. Bonds3

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

6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one (PubChem CID 115216197) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
PubChem CID115216197
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(CN)cc2N(CCO)C1=O
InChIInChI=1S/C12H16N2O2S/c1-8-12(16)14(4-5-15)10-6-9(7-13)2-3-11(10)17-8/h2-3,6,8,15H,4-5,7,13H2,1H3
InChIKeyXCUJMNLUTNDAJT-UHFFFAOYSA-N
XLogP0.96
TPSA66.56 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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one (CID 115216197) is 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one is CC1Sc2ccc(CN)cc2N(CCO)C1=O.
What is the InChIKey of 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one?
The InChIKey is XCUJMNLUTNDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-12(16)14(4-5-15)10-6-9(7-13)2-3-11(10)17-8/h2-3,6,8,15H,4-5,7,13H2,1H3.
What are the key properties of 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one?
6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 115216197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).