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

C9H11N3O5S — CID 54696116

IUPACmethyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1
InChIInChI=1S/C9H11N3O5S/c1-4-5-7(13)6(9(14)17-3)11-18(15,16)8(5)12(2)10-4/h11,13H,1-3H3
InChIKeyGUTZJROKYQNMCK-UHFFFAOYSA-N
MW273.27 g/mol
LogP-0.58
Rot. Bonds1

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

methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate (PubChem CID 54696116) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate
PubChem CID54696116
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Namemethyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1
InChIInChI=1S/C9H11N3O5S/c1-4-5-7(13)6(9(14)17-3)11-18(15,16)8(5)12(2)10-4/h11,13H,1-3H3
InChIKeyGUTZJROKYQNMCK-UHFFFAOYSA-N
XLogP-0.58
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696121

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate (CID 54696116) is methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate is COC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1.
What is the InChIKey of methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate?
The InChIKey is GUTZJROKYQNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S/c1-4-5-7(13)6(9(14)17-3)11-18(15,16)8(5)12(2)10-4/h11,13H,1-3H3.
What are the key properties of methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate?
methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate has a molecular weight of 273.27 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate is sourced from PubChem (CID 54696116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).