methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate

C9H11N3O5S — CID 54696122

IUPACmethyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2cn(C)nc2S(=O)(=O)N1C
InChIInChI=1S/C9H11N3O5S/c1-11-4-5-7(13)6(9(14)17-3)12(2)18(15,16)8(5)10-11/h4,13H,1-3H3
InChIKeyOSCWWWWXTKDSDP-UHFFFAOYSA-N
MW273.27 g/mol
LogP-0.55
Rot. Bonds1

About methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate

methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate (PubChem CID 54696122) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate
PubChem CID54696122
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Namemethyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2cn(C)nc2S(=O)(=O)N1C
InChIInChI=1S/C9H11N3O5S/c1-11-4-5-7(13)6(9(14)17-3)12(2)18(15,16)8(5)10-11/h4,13H,1-3H3
InChIKeyOSCWWWWXTKDSDP-UHFFFAOYSA-N
XLogP-0.55
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
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-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-methyl-1,1-dioxo-7H-pyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696124

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate (CID 54696122) is methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate is COC(=O)C1=C(O)c2cn(C)nc2S(=O)(=O)N1C.
What is the InChIKey of methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate?
The InChIKey is OSCWWWWXTKDSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S/c1-11-4-5-7(13)6(9(14)17-3)12(2)18(15,16)8(5)10-11/h4,13H,1-3H3.
What are the key properties of methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate?
methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate has a molecular weight of 273.27 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2,6-dimethyl-1,1-dioxopyrazolo[4,3-e]thiazine-3-carboxylate is sourced from PubChem (CID 54696122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).