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

C15H12N2O4S — CID 2495626

IUPACmethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C15H12N2O4S/c1-20-14(19)10-2-4-12(5-3-10)21-9-11-8-13(18)17-6-7-22-15(17)16-11/h2-8H,9H2,1H3
InChIKeyNJWSROMXAUOCNK-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.12
Rot. Bonds4

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

methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate (PubChem CID 2495626) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
PubChem CID2495626
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Namemethyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIInChI=1S/C15H12N2O4S/c1-20-14(19)10-2-4-12(5-3-10)21-9-11-8-13(18)17-6-7-22-15(17)16-11/h2-8H,9H2,1H3
InChIKeyNJWSROMXAUOCNK-UHFFFAOYSA-N
XLogP2.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate?
The IUPAC name of methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate (CID 2495626) is methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate is COC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1.
What is the InChIKey of methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate?
The InChIKey is NJWSROMXAUOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-20-14(19)10-2-4-12(5-3-10)21-9-11-8-13(18)17-6-7-22-15(17)16-11/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate?
methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate has a molecular weight of 316.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate is sourced from PubChem (CID 2495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).