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

C15H11FN2O3S — CID 7478323

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
SMILESCc1csc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C15H11FN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3
InChIKeyVKNBJMOJQFCALT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.56
Rot. Bonds3

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate (PubChem CID 7478323) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
PubChem CID7478323
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate
SMILESCc1csc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n12
InChIInChI=1S/C15H11FN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3
InChIKeyVKNBJMOJQFCALT-UHFFFAOYSA-N
XLogP2.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate (CID 7478323) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate is Cc1csc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n12.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
The InChIKey is VKNBJMOJQFCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-9-8-22-15-17-12(6-13(19)18(9)15)7-21-14(20)10-2-4-11(16)5-3-10/h2-6,8H,7H2,1H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate has a molecular weight of 318.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 7478323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).