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

C13H13NO6S — CID 139074977

IUPACmethyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(C)=O
InChIInChI=1S/C13H13NO6S/c1-8(15)7-14-11(13(17)20-2)12(16)9-5-3-4-6-10(9)21(14,18)19/h3-6,16H,7H2,1-2H3
InChIKeyBGGPAHIUVWPVNR-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.68
Rot. Bonds3

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

methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 139074977) has the molecular formula C13H13NO6S and a molecular weight of 311.31 g/mol. Its IUPAC name is methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
PubChem CID139074977
Molecular FormulaC13H13NO6S
Molecular Weight311.31 g/mol
Exact Mass311.05
IUPAC Namemethyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(C)=O
InChIInChI=1S/C13H13NO6S/c1-8(15)7-14-11(13(17)20-2)12(16)9-5-3-4-6-10(9)21(14,18)19/h3-6,16H,7H2,1-2H3
InChIKeyBGGPAHIUVWPVNR-UHFFFAOYSA-N
XLogP0.68
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
methyl 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775
2-(4-hydroxy-3-methoxycarbonyl-1,1-dioxothieno[2,3-e]thiazin-2-yl)acetic acid
CID 54731591
methyl 4-hydroxy-1,1-dioxo-2H-thiochromene-3-carboxylate
CID 54715743
N-benzyl-4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxamide
CID 54728120
methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 15988377
benzyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 54703132
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
CID 176910874
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297792

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate (CID 139074977) is methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(C)=O.
What is the InChIKey of methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is BGGPAHIUVWPVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-8(15)7-14-11(13(17)20-2)12(16)9-5-3-4-6-10(9)21(14,18)19/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate?
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 311.31 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 139074977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).