methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate

C11H11NO5S — CID 54713078

IUPACmethyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
SMILES[3H]C([3H])([3H])N1C(C(=O)OC)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3/i1T3
InChIKeyNGHIOTWSWSQQNT-RLXJOQACSA-N
MW275.30 g/mol
LogP0.72
Rot. Bonds2

About methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate

methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 54713078) has the molecular formula C11H11NO5S and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
PubChem CID54713078
Molecular FormulaC11H11NO5S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Namemethyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
SMILES[3H]C([3H])([3H])N1C(C(=O)OC)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3/i1T3
InChIKeyNGHIOTWSWSQQNT-RLXJOQACSA-N
XLogP0.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
methyl 4-benzoyloxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612155
cyclohexyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70382440
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
CID 176910874
methyl 4-(2-methoxybenzoyl)oxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 23612158
methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
CID 54715743
methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate
CID 54696122
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
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate (CID 54713078) is methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate is [3H]C([3H])([3H])N1C(C(=O)OC)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is NGHIOTWSWSQQNT-RLXJOQACSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3/i1T3.
What are the key properties of methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 54713078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).