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

C12H15N3O4S — CID 123613914

IUPACtert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCc1nc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2s1
InChIInChI=1S/C12H15N3O4S/c1-6-13-8-9(20-6)14-11(18)15(10(8)17)5-7(16)19-12(2,3)4/h5H2,1-4H3,(H,14,18)
InChIKeyBSMKJCKMHBXWJA-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.80
Rot. Bonds2

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

tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (PubChem CID 123613914) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
PubChem CID123613914
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Nametert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCc1nc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2s1
InChIInChI=1S/C12H15N3O4S/c1-6-13-8-9(20-6)14-11(18)15(10(8)17)5-7(16)19-12(2,3)4/h5H2,1-4H3,(H,14,18)
InChIKeyBSMKJCKMHBXWJA-UHFFFAOYSA-N
XLogP0.80
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate 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
2,6-dimethyl-5-methylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 60079317
2,6-dimethyl-4H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 67557930
2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropanoic acid
CID 117800210
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
2-propan-2-yl-4H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 117982790
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
6-(2-methoxyethyl)-2-methylsulfanyl-5-sulfanylidene-4H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 124153800
2,4-Dimethyl-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 163626605
2,6-di(propan-2-yl)-4H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
CID 171444808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (CID 123613914) is tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is Cc1nc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2s1.
What is the InChIKey of tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The InChIKey is BSMKJCKMHBXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-13-8-9(20-6)14-11(18)15(10(8)17)5-7(16)19-12(2,3)4/h5H2,1-4H3,(H,14,18).
What are the key properties of tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate has a molecular weight of 297.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is sourced from PubChem (CID 123613914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).