2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole

C21H16N2O2S — CID 127038881

IUPAC2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(/C=C/c3ccc(-c4ccccc4)s3)o2)cc1
InChIInChI=1S/C21H16N2O2S/c1-24-17-9-7-16(8-10-17)21-23-22-20(25-21)14-12-18-11-13-19(26-18)15-5-3-2-4-6-15/h2-14H,1H3/b14-12+
InChIKeyPYFZQKPEPSMYSR-WYMLVPIESA-N
MW360.44 g/mol
LogP5.64
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole (PubChem CID 127038881) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole
PubChem CID127038881
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(/C=C/c3ccc(-c4ccccc4)s3)o2)cc1
InChIInChI=1S/C21H16N2O2S/c1-24-17-9-7-16(8-10-17)21-23-22-20(25-21)14-12-18-11-13-19(26-18)15-5-3-2-4-6-15/h2-14H,1H3/b14-12+
InChIKeyPYFZQKPEPSMYSR-WYMLVPIESA-N
XLogP5.64
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole (CID 127038881) is 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(/C=C/c3ccc(-c4ccccc4)s3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is PYFZQKPEPSMYSR-WYMLVPIESA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-24-17-9-7-16(8-10-17)21-23-22-20(25-21)14-12-18-11-13-19(26-18)15-5-3-2-4-6-15/h2-14H,1H3/b14-12+.
What are the key properties of 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 360.44 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(E)-2-(5-phenylthiophen-2-yl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 127038881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).