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

C10H11N3O5S — CID 12934943

IUPACethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C10H11N3O5S/c1-4-18-9(15)8-13(17)5-6(14)11(2)10(16)12(3)7(5)19-8/h4H2,1-3H3
InChIKeyQTXRFKMTYUXNDJ-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.89
Rot. Bonds2

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

ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (PubChem CID 12934943) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
PubChem CID12934943
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Nameethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCOC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C10H11N3O5S/c1-4-18-9(15)8-13(17)5-6(14)11(2)10(16)12(3)7(5)19-8/h4H2,1-3H3
InChIKeyQTXRFKMTYUXNDJ-UHFFFAOYSA-N
XLogP-0.89
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.89
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 ethyl 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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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-(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
Methyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 12934942
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
2,4,6-trimethyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
CID 13740995
Ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 15319073
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
Methyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 15359589

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (CID 12934943) is ethyl 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 ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is CCOC(=O)c1sc2c(c(=O)n(C)c(=O)n2C)[n+]1[O-].
What is the InChIKey of ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The InChIKey is QTXRFKMTYUXNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c1-4-18-9(15)8-13(17)5-6(14)11(2)10(16)12(3)7(5)19-8/h4H2,1-3H3.
What are the key properties of ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate has a molecular weight of 285.28 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is sourced from PubChem (CID 12934943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).