7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one

C14H19NO2S — CID 116994496

IUPAC7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one
SMILESCC(C)C(CO)c1ccc2c(c1)SCC(=O)N2C
InChIInChI=1S/C14H19NO2S/c1-9(2)11(7-16)10-4-5-12-13(6-10)18-8-14(17)15(12)3/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyXGIMYJGSIIEPLY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.49
Rot. Bonds3

About 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one

7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one (PubChem CID 116994496) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one
PubChem CID116994496
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one
SMILESCC(C)C(CO)c1ccc2c(c1)SCC(=O)N2C
InChIInChI=1S/C14H19NO2S/c1-9(2)11(7-16)10-4-5-12-13(6-10)18-8-14(17)15(12)3/h4-6,9,11,16H,7-8H2,1-3H3
InChIKeyXGIMYJGSIIEPLY-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[1-(hydroxymethyl)cyclopropyl]-4-methyl-1,4-benzothiazin-3-one
CID 116994484
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615350
7-(1-hydroxyethyl)-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615347
4-but-3-enyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615367
7-(1-hydroxyethyl)-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615358
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
4-[7-(1-aminoethyl)-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 84616292
2-[7-(1-hydroxyethyl)-3-oxo-1,4-benzothiazin-4-yl]-2-methylpropanoic acid
CID 84615356
7-(1-aminoethyl)-4-[3-(dimethylamino)propyl]-1,4-benzothiazin-3-one
CID 84616290
4-cyclohexyl-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
CID 84615366
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one (CID 116994496) is 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one is CC(C)C(CO)c1ccc2c(c1)SCC(=O)N2C.
What is the InChIKey of 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one?
The InChIKey is XGIMYJGSIIEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)11(7-16)10-4-5-12-13(6-10)18-8-14(17)15(12)3/h4-6,9,11,16H,7-8H2,1-3H3.
What are the key properties of 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one?
7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).