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

C18H19N3O4S — CID 20946678

IUPAC[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3C)nc2s1
InChIInChI=1S/C18H19N3O4S/c1-3-24-9-8-15-20-21-16(22)10-13(19-18(21)26-15)11-25-17(23)14-7-5-4-6-12(14)2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyUTHNONYJZIBBFR-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.40
Rot. Bonds7

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

[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate (PubChem CID 20946678) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
PubChem CID20946678
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate
SMILESCCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3C)nc2s1
InChIInChI=1S/C18H19N3O4S/c1-3-24-9-8-15-20-21-16(22)10-13(19-18(21)26-15)11-25-17(23)14-7-5-4-6-12(14)2/h4-7,10H,3,8-9,11H2,1-2H3
InChIKeyUTHNONYJZIBBFR-UHFFFAOYSA-N
XLogP2.40
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-methylbenzoate?
The IUPAC name of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate (CID 20946678) is [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate?
The canonical SMILES for [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate is CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3C)nc2s1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate?
The InChIKey is UTHNONYJZIBBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-24-9-8-15-20-21-16(22)10-13(19-18(21)26-15)11-25-17(23)14-7-5-4-6-12(14)2/h4-7,10H,3,8-9,11H2,1-2H3.
What are the key properties of [2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate?
[2-(2-ethoxyethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-methylbenzoate has a molecular weight of 373.43 g/mol, XLogP of 2.40, 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-methylbenzoate is sourced from PubChem (CID 20946678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).