methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

C18H15NO7S — CID 70058938

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO7S/c1-24-18(21)16-17(20)12-4-2-3-5-15(12)27(22,23)19(16)9-11-6-7-13-14(8-11)26-10-25-13/h2-8,20H,9-10H2,1H3
InChIKeyJJRUDIYMYJSCRY-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate

methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 70058938) has the molecular formula C18H15NO7S and a molecular weight of 389.39 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID70058938
Molecular FormulaC18H15NO7S
Molecular Weight389.39 g/mol
Exact Mass389.06
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO7S/c1-24-18(21)16-17(20)12-4-2-3-5-15(12)27(22,23)19(16)9-11-6-7-13-14(8-11)26-10-25-13/h2-8,20H,9-10H2,1H3
InChIKeyJJRUDIYMYJSCRY-UHFFFAOYSA-N
XLogP2.02
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxo-4-(3,4,5-trimethoxyphenyl)-1λ6,2-benzothiazine-3-carboxylate
CID 70058022
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
2-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzodioxol-5-ylsulfanyl)-1,1-dioxo-[1,3]dioxolo[4,5-g][1,2]benzothiazine-3-carboxylic acid
CID 19978028
methyl 4-(1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ6,2-benzothiazine-3-carboxylate
CID 12017867
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
2-benzyl-4-hydroxy-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54712209
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
N-(1,3-benzodioxol-5-yl)-5,5-dioxo-6-prop-2-enylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814747
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetamide
CID 9036097
3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 67994851

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 70058938) is methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is JJRUDIYMYJSCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7S/c1-24-18(21)16-17(20)12-4-2-3-5-15(12)27(22,23)19(16)9-11-6-7-13-14(8-11)26-10-25-13/h2-8,20H,9-10H2,1H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 70058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).