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

C9H9N3O3S — CID 59298245

IUPACethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2sc(C)nc2c(=O)[nH]1
InChIInChI=1S/C9H9N3O3S/c1-3-15-9(14)6-11-7(13)5-8(12-6)16-4(2)10-5/h3H2,1-2H3,(H,11,12,13)
InChIKeyXISMUXYYQYALGQ-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.86
Rot. Bonds2

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

ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate (PubChem CID 59298245) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
PubChem CID59298245
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Nameethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2sc(C)nc2c(=O)[nH]1
InChIInChI=1S/C9H9N3O3S/c1-3-15-9(14)6-11-7(13)5-8(12-6)16-4(2)10-5/h3H2,1-2H3,(H,11,12,13)
InChIKeyXISMUXYYQYALGQ-UHFFFAOYSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 132588390
ethyl 3-methyl-9-oxo-4,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,11-tetraene-11-carboxylate
CID 135961509
ethyl 5-methyl-4-oxo-6-pentyl-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13194302
ethyl 5-methyl-6-octyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 13121508
2-ethoxycarbonyl-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 59652388
ethyl 5-(hydroxymethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 58103676
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 2-(1-hydroxyethenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 143679539
ethyl 5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298610
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131
ethyl 4-oxo-6-phenyl-3H-thieno[3,2-d]pyrimidine-2-carboxylate
CID 135518168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate (CID 59298245) is ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate is CCOC(=O)c1nc2sc(C)nc2c(=O)[nH]1.
What is the InChIKey of ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate?
The InChIKey is XISMUXYYQYALGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-3-15-9(14)6-11-7(13)5-8(12-6)16-4(2)10-5/h3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate?
ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-oxo-6H-[1,3]thiazolo[5,4-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 59298245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).