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

C11H13N3O5S — CID 15359588

IUPACethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OCC)[n+]2[O-]
InChIInChI=1S/C11H13N3O5S/c1-3-5-13-8-6(7(15)12-11(13)17)14(18)9(20-8)10(16)19-4-2/h3-5H2,1-2H3,(H,12,15,17)
InChIKeyWSPOIYGRRNNIOJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.03
Rot. Bonds4

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

ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (PubChem CID 15359588) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
PubChem CID15359588
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Nameethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
SMILESCCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OCC)[n+]2[O-]
InChIInChI=1S/C11H13N3O5S/c1-3-5-13-8-6(7(15)12-11(13)17)14(18)9(20-8)10(16)19-4-2/h3-5H2,1-2H3,(H,12,15,17)
InChIKeyWSPOIYGRRNNIOJ-UHFFFAOYSA-N
XLogP-0.03
TPSA108.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.03
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'}

Analyze ethyl 1-oxido-5,7-dioxo-4-propyl-[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-(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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate (CID 15359588) is ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is CCCn1c(=O)[nH]c(=O)c2c1sc(C(=O)OCC)[n+]2[O-].
What is the InChIKey of ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
The InChIKey is WSPOIYGRRNNIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-3-5-13-8-6(7(15)12-11(13)17)14(18)9(20-8)10(16)19-4-2/h3-5H2,1-2H3,(H,12,15,17).
What are the key properties of ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate?
ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate has a molecular weight of 299.31 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxido-5,7-dioxo-4-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate is sourced from PubChem (CID 15359588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).