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

C16H14FN3O4S — CID 20946652

IUPAC[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
SMILESCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C16H14FN3O4S/c1-23-7-6-13-19-20-14(21)8-10(18-16(20)25-13)9-24-15(22)11-4-2-3-5-12(11)17/h2-5,8H,6-7,9H2,1H3
InChIKeyJPOSWTHJKLQFOL-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.84
Rot. Bonds6

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

[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate (PubChem CID 20946652) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
PubChem CID20946652
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC Name[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
SMILESCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C16H14FN3O4S/c1-23-7-6-13-19-20-14(21)8-10(18-16(20)25-13)9-24-15(22)11-4-2-3-5-12(11)17/h2-5,8H,6-7,9H2,1H3
InChIKeyJPOSWTHJKLQFOL-UHFFFAOYSA-N
XLogP1.84
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The IUPAC name of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate (CID 20946652) is [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate is COCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1.
What is the InChIKey of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The InChIKey is JPOSWTHJKLQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c1-23-7-6-13-19-20-14(21)8-10(18-16(20)25-13)9-24-15(22)11-4-2-3-5-12(11)17/h2-5,8H,6-7,9H2,1H3.
What are the key properties of [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
[2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate has a molecular weight of 363.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 20946652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).