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

C14H23N3O3S — CID 142512792

IUPACtert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)c1nsc2c(=O)[nH]cnc12
InChIInChI=1S/C10H11N3O3S.2C2H6/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5;2*1-2/h4H,1-3H3,(H,11,12,14);2*1-2H3
InChIKeyGYJVTBTZYAJWHD-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.39
Rot. Bonds1

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

tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane (PubChem CID 142512792) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane
PubChem CID142512792
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)c1nsc2c(=O)[nH]cnc12
InChIInChI=1S/C10H11N3O3S.2C2H6/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5;2*1-2/h4H,1-3H3,(H,11,12,14);2*1-2H3
InChIKeyGYJVTBTZYAJWHD-UHFFFAOYSA-N
XLogP3.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.39
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;ethane?
The IUPAC name of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane (CID 142512792) is tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane.
What is the SMILES notation for tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane?
The canonical SMILES for tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane is CC.CC.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;ethane?
The InChIKey is GYJVTBTZYAJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S.2C2H6/c1-10(2,3)16-9(15)6-5-7(17-13-6)8(14)12-4-11-5;2*1-2/h4H,1-3H3,(H,11,12,14);2*1-2H3.
What are the key properties of tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane?
tert-butyl 7-oxo-6H-[1,2]thiazolo[4,5-d]pyrimidine-3-carboxylate;ethane has a molecular weight of 313.42 g/mol, XLogP of 3.39, 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;ethane is sourced from PubChem (CID 142512792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).