methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate

C8H9N3O5S — CID 54696124

IUPACmethyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2cn[nH]c2S(=O)(=O)N1C
InChIInChI=1S/C8H9N3O5S/c1-11-5(8(13)16-2)6(12)4-3-9-10-7(4)17(11,14)15/h3,12H,1-2H3,(H,9,10)
InChIKeyVKNCHUYILIKVQD-UHFFFAOYSA-N
MW259.24 g/mol
LogP-0.56
Rot. Bonds1

About methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate

methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate (PubChem CID 54696124) has the molecular formula C8H9N3O5S and a molecular weight of 259.24 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate
PubChem CID54696124
Molecular FormulaC8H9N3O5S
Molecular Weight259.24 g/mol
Exact Mass259.03
IUPAC Namemethyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2cn[nH]c2S(=O)(=O)N1C
InChIInChI=1S/C8H9N3O5S/c1-11-5(8(13)16-2)6(12)4-3-9-10-7(4)17(11,14)15/h3,12H,1-2H3,(H,9,10)
InChIKeyVKNCHUYILIKVQD-UHFFFAOYSA-N
XLogP-0.56
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-hydroxy-7-methyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696115
methyl 4-hydroxy-6-methyl-1,1-dioxo-2H-pyrazolo[4,3-e]thiazine-3-carboxylate
CID 54696117
Methyl 4-hydroxy-2,7-dimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696120
Methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate
CID 54696122

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate (CID 54696124) is methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate is COC(=O)C1=C(O)c2cn[nH]c2S(=O)(=O)N1C.
What is the InChIKey of methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The InChIKey is VKNCHUYILIKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5S/c1-11-5(8(13)16-2)6(12)4-3-9-10-7(4)17(11,14)15/h3,12H,1-2H3,(H,9,10).
What are the key properties of methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate?
methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate has a molecular weight of 259.24 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate is sourced from PubChem (CID 54696124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).