tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate

C11H13N3O4S — CID 118998093

IUPACtert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2scnc2c1=O
InChIInChI=1S/C11H13N3O4S/c1-11(2,3)18-6(15)4-14-9(16)7-8(13-10(14)17)19-5-12-7/h5H,4H2,1-3H3,(H,13,17)
InChIKeyAKPSJZYGZIOCSK-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.49
Rot. Bonds2

About tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate

tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (PubChem CID 118998093) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
PubChem CID118998093
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Nametert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2scnc2c1=O
InChIInChI=1S/C11H13N3O4S/c1-11(2,3)18-6(15)4-14-9(16)7-8(13-10(14)17)19-5-12-7/h5H,4H2,1-3H3,(H,13,17)
InChIKeyAKPSJZYGZIOCSK-UHFFFAOYSA-N
XLogP0.49
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropanoic acid
CID 117800561
tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropanoate
CID 117800578
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
6-Ethyl-4-methyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 170443471
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
Ethyl 4-methyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxylate
CID 15319073
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 tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (CID 118998093) is tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is CC(C)(C)OC(=O)Cn1c(=O)[nH]c2scnc2c1=O.
What is the InChIKey of tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The InChIKey is AKPSJZYGZIOCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-11(2,3)18-6(15)4-14-9(16)7-8(13-10(14)17)19-5-12-7/h5H,4H2,1-3H3,(H,13,17).
What are the key properties of tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate has a molecular weight of 283.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is sourced from PubChem (CID 118998093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).