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

C11H12BrN3O4S — CID 118998095

IUPACtert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2sc(Br)nc2c1=O
InChIInChI=1S/C11H12BrN3O4S/c1-11(2,3)19-5(16)4-15-8(17)6-7(14-10(15)18)20-9(12)13-6/h4H2,1-3H3,(H,14,18)
InChIKeyMPMYMEHCVKKLAU-UHFFFAOYSA-N
MW362.21 g/mol
LogP1.25
Rot. Bonds2

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

tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (PubChem CID 118998095) has the molecular formula C11H12BrN3O4S and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
PubChem CID118998095
Molecular FormulaC11H12BrN3O4S
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC Nametert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=O)[nH]c2sc(Br)nc2c1=O
InChIInChI=1S/C11H12BrN3O4S/c1-11(2,3)19-5(16)4-15-8(17)6-7(14-10(15)18)20-9(12)13-6/h4H2,1-3H3,(H,14,18)
InChIKeyMPMYMEHCVKKLAU-UHFFFAOYSA-N
XLogP1.25
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The IUPAC name of tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate (CID 118998095) is tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is CC(C)(C)OC(=O)Cn1c(=O)[nH]c2sc(Br)nc2c1=O.
What is the InChIKey of tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
The InChIKey is MPMYMEHCVKKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4S/c1-11(2,3)19-5(16)4-15-8(17)6-7(14-10(15)18)20-9(12)13-6/h4H2,1-3H3,(H,14,18).
What are the key properties of tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate?
tert-butyl 2-(2-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate has a molecular weight of 362.21 g/mol, XLogP of 1.25, 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-bromo-5,7-dioxo-4H-[1,3]thiazolo[5,4-d]pyrimidin-6-yl)acetate is sourced from PubChem (CID 118998095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).