2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole

C17H12Cl2N2OS — CID 6178693

IUPAC2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESClc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(15(19)10-14)7-9-16-20-21-17(22-16)23-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-7+
InChIKeyOZVJKAAQQAWXCT-VQHVLOKHSA-N
MW363.27 g/mol
LogP5.84
Rot. Bonds5

About 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 6178693) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID6178693
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESClc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(15(19)10-14)7-9-16-20-21-17(22-16)23-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-7+
InChIKeyOZVJKAAQQAWXCT-VQHVLOKHSA-N
XLogP5.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole (CID 6178693) is 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole is Clc1ccc(/C=C/c2nnc(SCc3ccccc3)o2)c(Cl)c1.
What is the InChIKey of 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is OZVJKAAQQAWXCT-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(15(19)10-14)7-9-16-20-21-17(22-16)23-11-12-4-2-1-3-5-12/h1-10H,11H2/b9-7+.
What are the key properties of 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 363.27 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 6178693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).