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

C15H12FN3O4S — CID 20946304

IUPAC(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
SMILESCc1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1
InChIInChI=1S/C15H12FN3O4S/c1-9-18-19-13(20)6-10(17-15(19)24-9)7-23-14(21)8-22-12-5-3-2-4-11(12)16/h2-6H,7-8H2,1H3
InChIKeyOZLIMJRZSKQZQN-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.72
Rot. Bonds5

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

(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate (PubChem CID 20946304) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
PubChem CID20946304
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate
SMILESCc1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1
InChIInChI=1S/C15H12FN3O4S/c1-9-18-19-13(20)6-10(17-15(19)24-9)7-23-14(21)8-22-12-5-3-2-4-11(12)16/h2-6H,7-8H2,1H3
InChIKeyOZLIMJRZSKQZQN-UHFFFAOYSA-N
XLogP1.72
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate?
The IUPAC name of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate (CID 20946304) is (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate?
The canonical SMILES for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate is Cc1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1.
What is the InChIKey of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate?
The InChIKey is OZLIMJRZSKQZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c1-9-18-19-13(20)6-10(17-15(19)24-9)7-23-14(21)8-22-12-5-3-2-4-11(12)16/h2-6H,7-8H2,1H3.
What are the key properties of (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate?
(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate has a molecular weight of 349.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 20946304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).