7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one

C13H17NO2S — CID 116994693

IUPAC7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(C(C)(C)O)ccc2N(C)C1=O
InChIInChI=1S/C13H17NO2S/c1-8-12(15)14(4)10-6-5-9(13(2,3)16)7-11(10)17-8/h5-8,16H,1-4H3
InChIKeyJQBQRCKJSAPWJY-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.37
Rot. Bonds1

About 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one

7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one (PubChem CID 116994693) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one
PubChem CID116994693
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCC1Sc2cc(C(C)(C)O)ccc2N(C)C1=O
InChIInChI=1S/C13H17NO2S/c1-8-12(15)14(4)10-6-5-9(13(2,3)16)7-11(10)17-8/h5-8,16H,1-4H3
InChIKeyJQBQRCKJSAPWJY-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2,4-dimethyl-1,4-benzothiazin-3-one
CID 116994710
7-(3-aminobutyl)-2,4-dimethyl-1,4-benzothiazin-3-one
CID 116994662
6-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312742
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
CID 82097058
7-fluoro-4-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4-benzothiazine-2-carboxamide
CID 56629241
4-(2-fluoroethyl)-2-methyl-7-propanoyl-1,4-benzothiazin-3-one
CID 84615410
7-acetyl-2-methyl-4-propyl-1,4-benzothiazin-3-one
CID 84615205
7-amino-2-methyl-4-(2-methylprop-2-enyl)-1,4-benzothiazin-3-one
CID 84615543
7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxylic acid
CID 84639964
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
2-(7-tert-butyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84642609
2-(7-amino-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615525

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one (CID 116994693) is 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one is CC1Sc2cc(C(C)(C)O)ccc2N(C)C1=O.
What is the InChIKey of 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is JQBQRCKJSAPWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-12(15)14(4)10-6-5-9(13(2,3)16)7-11(10)17-8/h5-8,16H,1-4H3.
What are the key properties of 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one?
7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 251.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropan-2-yl)-2,4-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).