methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate

C10H13N3O5S — CID 54696121

IUPACmethyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1C
InChIInChI=1S/C10H13N3O5S/c1-5-6-8(14)7(10(15)18-4)13(3)19(16,17)9(6)12(2)11-5/h14H,1-4H3
InChIKeyFOTGBLACNRXTIX-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.24
Rot. Bonds1

About methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate

methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate (PubChem CID 54696121) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
PubChem CID54696121
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Namemethyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1C
InChIInChI=1S/C10H13N3O5S/c1-5-6-8(14)7(10(15)18-4)13(3)19(16,17)9(6)12(2)11-5/h14H,1-4H3
InChIKeyFOTGBLACNRXTIX-UHFFFAOYSA-N
XLogP-0.24
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-hydroxy-5,7-dimethyl-1,1-dioxo-2H-pyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696116
Methyl 4-hydroxy-2,7-dimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate
CID 54696120

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate (CID 54696121) is methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate is COC(=O)C1=C(O)c2c(C)nn(C)c2S(=O)(=O)N1C.
What is the InChIKey of methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate?
The InChIKey is FOTGBLACNRXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-5-6-8(14)7(10(15)18-4)13(3)19(16,17)9(6)12(2)11-5/h14H,1-4H3.
What are the key properties of methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate?
methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate has a molecular weight of 287.30 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2,5,7-trimethyl-1,1-dioxopyrazolo[4,5-e]thiazine-3-carboxylate is sourced from PubChem (CID 54696121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).