tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate

C10H11N3O3S — CID 137403994

IUPACtert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nsc2c(=O)[nH]cnc12
InChIInChI=1S/C10H11N3O3S/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5/h4H,1-3H3,(H,11,12,14)
InChIKeyVKFIVDQGGVXYRD-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.33
Rot. Bonds1

About tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate

tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate (PubChem CID 137403994) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate
PubChem CID137403994
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Nametert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1nsc2c(=O)[nH]cnc12
InChIInChI=1S/C10H11N3O3S/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5/h4H,1-3H3,(H,11,12,14)
InChIKeyVKFIVDQGGVXYRD-UHFFFAOYSA-N
XLogP1.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate (CID 137403994) is tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)c1nsc2c(=O)[nH]cnc12.
What is the InChIKey of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate?
The InChIKey is VKFIVDQGGVXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5/h4H,1-3H3,(H,11,12,14).
What are the key properties of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate?
tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 137403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).