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

C14H8F2N2O3S — CID 2659475

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)cc1F
InChIInChI=1S/C14H8F2N2O3S/c15-8-1-2-10(11(16)5-8)13(20)21-7-9-6-12(19)18-3-4-22-14(18)17-9/h1-6H,7H2
InChIKeyJBDBJVNCPIQALB-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.39
Rot. Bonds3

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

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate (PubChem CID 2659475) has the molecular formula C14H8F2N2O3S and a molecular weight of 322.29 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate
PubChem CID2659475
Molecular FormulaC14H8F2N2O3S
Molecular Weight322.29 g/mol
Exact Mass322.02
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)cc1F
InChIInChI=1S/C14H8F2N2O3S/c15-8-1-2-10(11(16)5-8)13(20)21-7-9-6-12(19)18-3-4-22-14(18)17-9/h1-6H,7H2
InChIKeyJBDBJVNCPIQALB-UHFFFAOYSA-N
XLogP2.39
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-difluorobenzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate (CID 2659475) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)cc1F.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate?
The InChIKey is JBDBJVNCPIQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3S/c15-8-1-2-10(11(16)5-8)13(20)21-7-9-6-12(19)18-3-4-22-14(18)17-9/h1-6H,7H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2,4-difluorobenzoate has a molecular weight of 322.29 g/mol, XLogP of 2.39, 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 2,4-difluorobenzoate is sourced from PubChem (CID 2659475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).