5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole

C20H16FN3O2S — CID 50838700

IUPAC5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2csc(Cc3nc(-c4cccc(F)c4)no3)n2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-2-25-16-8-6-13(7-9-16)17-12-27-19(22-17)11-18-23-20(24-26-18)14-4-3-5-15(21)10-14/h3-10,12H,2,11H2,1H3
InChIKeyVVCRHKGVDPLOGA-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.99
Rot. Bonds6

About 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole

5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 50838700) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
PubChem CID50838700
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2csc(Cc3nc(-c4cccc(F)c4)no3)n2)cc1
InChIInChI=1S/C20H16FN3O2S/c1-2-25-16-8-6-13(7-9-16)17-12-27-19(22-17)11-18-23-20(24-26-18)14-4-3-5-15(21)10-14/h3-10,12H,2,11H2,1H3
InChIKeyVVCRHKGVDPLOGA-UHFFFAOYSA-N
XLogP4.99
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole (CID 50838700) is 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole is CCOc1ccc(-c2csc(Cc3nc(-c4cccc(F)c4)no3)n2)cc1.
What is the InChIKey of 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is VVCRHKGVDPLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-2-25-16-8-6-13(7-9-16)17-12-27-19(22-17)11-18-23-20(24-26-18)14-4-3-5-15(21)10-14/h3-10,12H,2,11H2,1H3.
What are the key properties of 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole?
5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 381.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50838700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).