(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate

C16H12N2O5S — CID 4532924

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C16H12N2O5S/c19-8-11-1-3-13(4-2-11)22-10-15(21)23-9-12-7-14(20)18-5-6-24-16(18)17-12/h1-8H,9-10H2
InChIKeyWYYAQMNSTCUDRX-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.69
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate (PubChem CID 4532924) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate
PubChem CID4532924
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate
SMILESO=Cc1ccc(OCC(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C16H12N2O5S/c19-8-11-1-3-13(4-2-11)22-10-15(21)23-9-12-7-14(20)18-5-6-24-16(18)17-12/h1-8H,9-10H2
InChIKeyWYYAQMNSTCUDRX-UHFFFAOYSA-N
XLogP1.69
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-(4-formylphenoxy)acetate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate (CID 4532924) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate is O=Cc1ccc(OCC(=O)OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate?
The InChIKey is WYYAQMNSTCUDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-8-11-1-3-13(4-2-11)22-10-15(21)23-9-12-7-14(20)18-5-6-24-16(18)17-12/h1-8H,9-10H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate has a molecular weight of 344.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 4532924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).