7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one

C12H16N2O2S — CID 116994637

IUPAC7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C)Sc2cc(C(O)CN)ccc2NC1=O
InChIInChI=1S/C12H16N2O2S/c1-12(2)11(16)14-8-4-3-7(9(15)6-13)5-10(8)17-12/h3-5,9,15H,6,13H2,1-2H3,(H,14,16)
InChIKeyJNARAIRWRALDLW-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.50
Rot. Bonds2

About 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one

7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one (PubChem CID 116994637) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one
PubChem CID116994637
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C)Sc2cc(C(O)CN)ccc2NC1=O
InChIInChI=1S/C12H16N2O2S/c1-12(2)11(16)14-8-4-3-7(9(15)6-13)5-10(8)17-12/h3-5,9,15H,6,13H2,1-2H3,(H,14,16)
InChIKeyJNARAIRWRALDLW-UHFFFAOYSA-N
XLogP1.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994643
7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 116994640
ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
CID 116994645
3-(2,2-dimethyl-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid
CID 116994620
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
7-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 13090333
2,2,6,7-tetramethyl-4H-1,4-benzothiazin-3-one
CID 84623973
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226
6-(2-amino-1-hydroxyethyl)-3-methyl-1H-quinolin-2-one
CID 116997652
5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
CID 80500129
7-(1-amino-3-methylbutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994407
5-(2-amino-1-hydroxyethyl)-3-propan-2-yl-1H-benzimidazol-2-one
CID 83896659

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one (CID 116994637) is 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one is CC1(C)Sc2cc(C(O)CN)ccc2NC1=O.
What is the InChIKey of 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is JNARAIRWRALDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2)11(16)14-8-4-3-7(9(15)6-13)5-10(8)17-12/h3-5,9,15H,6,13H2,1-2H3,(H,14,16).
What are the key properties of 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-1-hydroxyethyl)-2,2-dimethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).