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

C17H16FN3O4S — CID 20946679

IUPAC[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C17H16FN3O4S/c1-2-24-8-7-14-20-21-15(22)9-11(19-17(21)26-14)10-25-16(23)12-5-3-4-6-13(12)18/h3-6,9H,2,7-8,10H2,1H3
InChIKeyKEZMHPNWZVGHFJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.23
Rot. Bonds7

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

[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate (PubChem CID 20946679) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
PubChem CID20946679
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C17H16FN3O4S/c1-2-24-8-7-14-20-21-15(22)9-11(19-17(21)26-14)10-25-16(23)12-5-3-4-6-13(12)18/h3-6,9H,2,7-8,10H2,1H3
InChIKeyKEZMHPNWZVGHFJ-UHFFFAOYSA-N
XLogP2.23
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The IUPAC name of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate (CID 20946679) is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The canonical SMILES for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate is CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
The InChIKey is KEZMHPNWZVGHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-2-24-8-7-14-20-21-15(22)9-11(19-17(21)26-14)10-25-16(23)12-5-3-4-6-13(12)18/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate?
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate has a molecular weight of 377.40 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-fluorobenzoate is sourced from PubChem (CID 20946679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).