ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C10H6N2O3S — CID 20578688

IUPACethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#COC(=O)c1cnc2scc(C)n2c1=O
InChIInChI=1S/C10H6N2O3S/c1-3-15-9(14)7-4-11-10-12(8(7)13)6(2)5-16-10/h1,4-5H,2H3
InChIKeyHGUFUEIVZUXYHY-UHFFFAOYSA-N
MW234.24 g/mol
LogP0.81
Rot. Bonds1

About ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 20578688) has the molecular formula C10H6N2O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID20578688
Molecular FormulaC10H6N2O3S
Molecular Weight234.24 g/mol
Exact Mass234.01
IUPAC Nameethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#COC(=O)c1cnc2scc(C)n2c1=O
InChIInChI=1S/C10H6N2O3S/c1-3-15-9(14)7-4-11-10-12(8(7)13)6(2)5-16-10/h1,4-5H,2H3
InChIKeyHGUFUEIVZUXYHY-UHFFFAOYSA-N
XLogP0.81
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 20578688) is ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#COC(=O)c1cnc2scc(C)n2c1=O.
What is the InChIKey of ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HGUFUEIVZUXYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3S/c1-3-15-9(14)7-4-11-10-12(8(7)13)6(2)5-16-10/h1,4-5H,2H3.
What are the key properties of ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 234.24 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 20578688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).