4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

C20H17F4NO2S — CID 69459475

IUPAC4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCOCc1c(CSc2ccccc2F)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4NO2S/c1-2-26-11-15-17(12-28-18-6-4-3-5-16(18)21)25-27-19(15)13-7-9-14(10-8-13)20(22,23)24/h3-10H,2,11-12H2,1H3
InChIKeyMAJLCZXSUWOFSG-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.33
Rot. Bonds7

About 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole

4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 69459475) has the molecular formula C20H17F4NO2S and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
PubChem CID69459475
Molecular FormulaC20H17F4NO2S
Molecular Weight411.42 g/mol
Exact Mass411.09
IUPAC Name4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
SMILESCCOCc1c(CSc2ccccc2F)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F4NO2S/c1-2-26-11-15-17(12-28-18-6-4-3-5-16(18)21)25-27-19(15)13-7-9-14(10-8-13)20(22,23)24/h3-10H,2,11-12H2,1H3
InChIKeyMAJLCZXSUWOFSG-UHFFFAOYSA-N
XLogP6.33
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The IUPAC name of 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 69459475) is 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole.
What is the SMILES notation for 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The canonical SMILES for 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole is CCOCc1c(CSc2ccccc2F)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
The InChIKey is MAJLCZXSUWOFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4NO2S/c1-2-26-11-15-17(12-28-18-6-4-3-5-16(18)21)25-27-19(15)13-7-9-14(10-8-13)20(22,23)24/h3-10H,2,11-12H2,1H3.
What are the key properties of 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole?
4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 411.42 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 69459475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).