2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole

C17H12Cl2N2O3S — CID 46180412

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O3S/c18-13-4-1-12(2-5-13)3-10-16-20-21-17(24-16)11-25(22,23)15-8-6-14(19)7-9-15/h1-10H,11H2/b10-3+
InChIKeyNATYOEJSXJDNKK-XCVCLJGOSA-N
MW395.27 g/mol
LogP4.52
Rot. Bonds5

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole (PubChem CID 46180412) has the molecular formula C17H12Cl2N2O3S and a molecular weight of 395.27 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
PubChem CID46180412
Molecular FormulaC17H12Cl2N2O3S
Molecular Weight395.27 g/mol
Exact Mass393.99
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2N2O3S/c18-13-4-1-12(2-5-13)3-10-16-20-21-17(24-16)11-25(22,23)15-8-6-14(19)7-9-15/h1-10H,11H2/b10-3+
InChIKeyNATYOEJSXJDNKK-XCVCLJGOSA-N
XLogP4.52
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole (CID 46180412) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole is O=S(=O)(Cc1nnc(/C=C/c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
The InChIKey is NATYOEJSXJDNKK-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S/c18-13-4-1-12(2-5-13)3-10-16-20-21-17(24-16)11-25(22,23)15-8-6-14(19)7-9-15/h1-10H,11H2/b10-3+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole?
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole has a molecular weight of 395.27 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-[(4-chlorophenyl)sulfonylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46180412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).