(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate

C12H12N2O3S — CID 5029225

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H12N2O3S/c1-8(2)5-11(16)17-7-9-6-10(15)14-3-4-18-12(14)13-9/h3-6H,7H2,1-2H3
InChIKeyCVCNPZOTUKKIAA-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.77
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate (PubChem CID 5029225) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate
PubChem CID5029225
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H12N2O3S/c1-8(2)5-11(16)17-7-9-6-10(15)14-3-4-18-12(14)13-9/h3-6H,7H2,1-2H3
InChIKeyCVCNPZOTUKKIAA-UHFFFAOYSA-N
XLogP1.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate (CID 5029225) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate?
The InChIKey is CVCNPZOTUKKIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(2)5-11(16)17-7-9-6-10(15)14-3-4-18-12(14)13-9/h3-6H,7H2,1-2H3.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate has a molecular weight of 264.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methylbut-2-enoate is sourced from PubChem (CID 5029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).