2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

C16H14N2O2S — CID 53495042

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C16H14N2O2S/c1-19-14-9-5-6-12(10-14)11-21-16-18-17-15(20-16)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyWBVALBXLDLVQCD-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.04
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 53495042) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID53495042
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESCOc1cccc(CSc2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C16H14N2O2S/c1-19-14-9-5-6-12(10-14)11-21-16-18-17-15(20-16)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyWBVALBXLDLVQCD-UHFFFAOYSA-N
XLogP4.04
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 53495042) is 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is COc1cccc(CSc2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is WBVALBXLDLVQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-19-14-9-5-6-12(10-14)11-21-16-18-17-15(20-16)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 298.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 53495042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).