7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one

C13H15NO3S — CID 116998884

IUPAC7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CC3(CO)COC3)ccc2N1
InChIInChI=1S/C13H15NO3S/c15-6-13(7-17-8-13)4-9-1-2-10-11(3-9)18-5-12(16)14-10/h1-3,15H,4-8H2,(H,14,16)
InChIKeySQEGLWPABFMZAV-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.28
Rot. Bonds3

About 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one

7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 116998884) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID116998884
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CC3(CO)COC3)ccc2N1
InChIInChI=1S/C13H15NO3S/c15-6-13(7-17-8-13)4-9-1-2-10-11(3-9)18-5-12(16)14-10/h1-3,15H,4-8H2,(H,14,16)
InChIKeySQEGLWPABFMZAV-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dihydro-2H-1,4-benzothiazin-7-ylmethyl)oxetan-3-yl]methanol
CID 116999086
7-(bromomethyl)-4H-1,4-benzothiazin-3-one
CID 116998901
3-(3-oxo-4H-1,4-benzothiazin-7-yl)oxetane-3-carboxylic acid
CID 116994399
(3-oxo-4H-1,4-benzothiazin-7-yl)boronic acid
CID 91756091
3-methyl-2-[(3-oxo-4H-1,4-benzothiazin-7-yl)methyl]butanenitrile
CID 116998892
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
CID 116994382
2-(3-oxo-4H-1,4-benzothiazin-6-yl)-N-phenylacetamide
CID 110771518
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
CID 116865955
[3-[(1-methyl-2,3-dihydroindol-5-yl)methyl]oxetan-3-yl]methanol
CID 116997114
[3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116930397
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one (CID 116998884) is 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(CC3(CO)COC3)ccc2N1.
What is the InChIKey of 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is SQEGLWPABFMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-6-13(7-17-8-13)4-9-1-2-10-11(3-9)18-5-12(16)14-10/h1-3,15H,4-8H2,(H,14,16).
What are the key properties of 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 265.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116998884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).