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

C9H9N3O5S — CID 15319073

IUPACethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H9N3O5S/c1-3-17-8(14)7-12(16)4-5(13)10-9(15)11(2)6(4)18-7/h3H2,1-2H3,(H,10,13,15)
InChIKeyNQLSKDBJGUWMAG-UHFFFAOYSA-N
MW271.25 g/mol
LogP-0.90
Rot. Bonds2

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

ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (PubChem CID 15319073) has the molecular formula C9H9N3O5S and a molecular weight of 271.25 g/mol. Its IUPAC name is ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
PubChem CID15319073
Molecular FormulaC9H9N3O5S
Molecular Weight271.25 g/mol
Exact Mass271.03
IUPAC Nameethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H9N3O5S/c1-3-17-8(14)7-12(16)4-5(13)10-9(15)11(2)6(4)18-7/h3H2,1-2H3,(H,10,13,15)
InChIKeyNQLSKDBJGUWMAG-UHFFFAOYSA-N
XLogP-0.90
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (4-ethyl-2-(methylthio)-7-oxo-5-thioxo-4,7-dihydro[1,3]thiazolo[5,4-d]pyrimidin-6(5H)-yl)acetate
CID 383358
tert-Butyl 2-(5,7-dioxo-4,5-dihydrothiazolo[5,4-d]pyrimidin-6(7H)-yl)acetate
CID 118998093
tert-Butyl 2-(2-bromo-5,7-dioxo-4,5-dihydrothiazolo[5,4-d]pyrimidin-6(7H)-yl)acetate
CID 118998095
tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
CID 123613914
6-(2-methoxyethyl)-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 124153800
Methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 12934942
Ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 12934943
Methyl 4,6-dimethyl-5,7-dioxo-4,5,6,7-tetrahydrothiazolo[5,4-d]pyrimidine-2-carboxylate
CID 12934946
Ethyl 4,6-dimethyl-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxylate
CID 12934947
4,6-Dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide
CID 12934952
4-Methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione
CID 15359587
Ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 15359588

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (CID 15319073) is ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is CCOC(=O)c1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-].
What is the InChIKey of ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The InChIKey is NQLSKDBJGUWMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5S/c1-3-17-8(14)7-12(16)4-5(13)10-9(15)11(2)6(4)18-7/h3H2,1-2H3,(H,10,13,15).
What are the key properties of ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
ethyl 4-methyl-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 -0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is sourced from PubChem (CID 15319073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).