methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate

C12H13NO5S — CID 176910874

IUPACmethyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
SMILESCOC(=O)CC1=C(O)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C12H13NO5S/c1-13-9(7-11(14)18-2)12(15)8-5-3-4-6-10(8)19(13,16)17/h3-6,15H,7H2,1-2H3
InChIKeyFOZGVIIJSYKCIZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.11
Rot. Bonds2

About methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate

methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate (PubChem CID 176910874) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
PubChem CID176910874
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
SMILESCOC(=O)CC1=C(O)c2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C12H13NO5S/c1-13-9(7-11(14)18-2)12(15)8-5-3-4-6-10(8)19(13,16)17/h3-6,15H,7H2,1-2H3
InChIKeyFOZGVIIJSYKCIZ-UHFFFAOYSA-N
XLogP1.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 69080339
methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
CID 54715743
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
N-(furan-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154119807
cyclohexyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70382440
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
methyl 4-[2-(4-methoxyphenoxy)acetyl]oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612166

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate?
The IUPAC name of methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate (CID 176910874) is methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate?
The canonical SMILES for methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate is COC(=O)CC1=C(O)c2ccccc2S(=O)(=O)N1C.
What is the InChIKey of methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate?
The InChIKey is FOZGVIIJSYKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-13-9(7-11(14)18-2)12(15)8-5-3-4-6-10(8)19(13,16)17/h3-6,15H,7H2,1-2H3.
What are the key properties of methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate?
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate has a molecular weight of 283.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate is sourced from PubChem (CID 176910874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).