2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C19H17FN2O4S — CID 8836402

IUPAC2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCCOc2ccc(F)cc2)no1
InChIInChI=1S/C19H17FN2O4S/c1-13-11-15(22-26-13)12-27-18-17(3-2-8-21-18)19(23)25-10-9-24-16-6-4-14(20)5-7-16/h2-8,11H,9-10,12H2,1H3
InChIKeyWAFQJQCVGCACSS-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.05
Rot. Bonds8

About 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8836402) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID8836402
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCc1cc(CSc2ncccc2C(=O)OCCOc2ccc(F)cc2)no1
InChIInChI=1S/C19H17FN2O4S/c1-13-11-15(22-26-13)12-27-18-17(3-2-8-21-18)19(23)25-10-9-24-16-6-4-14(20)5-7-16/h2-8,11H,9-10,12H2,1H3
InChIKeyWAFQJQCVGCACSS-UHFFFAOYSA-N
XLogP4.05
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 8836402) is 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is Cc1cc(CSc2ncccc2C(=O)OCCOc2ccc(F)cc2)no1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is WAFQJQCVGCACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-13-11-15(22-26-13)12-27-18-17(3-2-8-21-18)19(23)25-10-9-24-16-6-4-14(20)5-7-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8836402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).