2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

C18H16N2O3S — CID 46180410

IUPAC2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(/C=C/c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-14-7-10-16(11-8-14)24(21,22)13-18-20-19-17(23-18)12-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+
InChIKeyBVQOLXRJIOOJRC-FMIVXFBMSA-N
MW340.40 g/mol
LogP3.52
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole

2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (PubChem CID 46180410) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
PubChem CID46180410
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(/C=C/c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-14-7-10-16(11-8-14)24(21,22)13-18-20-19-17(23-18)12-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+
InChIKeyBVQOLXRJIOOJRC-FMIVXFBMSA-N
XLogP3.52
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole (CID 46180410) is 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)Cc2nnc(/C=C/c3ccccc3)o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
The InChIKey is BVQOLXRJIOOJRC-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-14-7-10-16(11-8-14)24(21,22)13-18-20-19-17(23-18)12-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole?
2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole has a molecular weight of 340.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46180410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).