methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate

C9H9N3O5S — CID 12934942

IUPACmethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCOC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H9N3O5S/c1-10-5(13)4-6(11(2)9(10)15)18-7(12(4)16)8(14)17-3/h1-3H3
InChIKeyLZOKKEJQTHFEMU-UHFFFAOYSA-N
MW271.25 g/mol
LogP-1.28
Rot. Bonds1

About methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate

methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (PubChem CID 12934942) has the molecular formula C9H9N3O5S and a molecular weight of 271.25 g/mol. Its IUPAC name is methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
PubChem CID12934942
Molecular FormulaC9H9N3O5S
Molecular Weight271.25 g/mol
Exact Mass271.03
IUPAC Namemethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCOC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H9N3O5S/c1-10-5(13)4-6(11(2)9(10)15)18-7(12(4)16)8(14)17-3/h1-3H3
InChIKeyLZOKKEJQTHFEMU-UHFFFAOYSA-N
XLogP-1.28
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The IUPAC name of methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (CID 12934942) is methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The canonical SMILES for methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is COC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-].
What is the InChIKey of methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The InChIKey is LZOKKEJQTHFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5S/c1-10-5(13)4-6(11(2)9(10)15)18-7(12(4)16)8(14)17-3/h1-3H3.
What are the key properties of methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate has a molecular weight of 271.25 g/mol, XLogP of -1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is sourced from PubChem (CID 12934942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).