2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol

C17H13ClN2O2S — CID 4963109

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol
SMILESOC(=CSc1nnc(Cc2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2S/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2
InChIKeyDAZXAMZCYJAZKJ-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.96
Rot. Bonds5

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol (PubChem CID 4963109) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol
PubChem CID4963109
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol
SMILESOC(=CSc1nnc(Cc2ccccc2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2S/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2
InChIKeyDAZXAMZCYJAZKJ-UHFFFAOYSA-N
XLogP4.96
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol (CID 4963109) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol is OC(=CSc1nnc(Cc2ccccc2)o1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol?
The InChIKey is DAZXAMZCYJAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol has a molecular weight of 344.82 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethenol is sourced from PubChem (CID 4963109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).