(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate

C18H16N2O3S — CID 78760954

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O3S/c21-17(11-12-24-15-9-5-2-6-10-15)22-13-16-19-20-18(23-16)14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyREBCJZAMMPMSMO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.96
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate (PubChem CID 78760954) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
PubChem CID78760954
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
SMILESO=C(CCSc1ccccc1)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O3S/c21-17(11-12-24-15-9-5-2-6-10-15)22-13-16-19-20-18(23-16)14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyREBCJZAMMPMSMO-UHFFFAOYSA-N
XLogP3.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139620
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(4-methoxyphenoxy)butanoate
CID 84601948
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(2,5-dimethylphenoxy)propanoate
CID 7856410
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-cyclopentylacetate
CID 78760189
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399814
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-methylphenoxy)acetate
CID 7767710
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2-oxo-1-pyridinyl)acetate
CID 8986952
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635071

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate (CID 78760954) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate is O=C(CCSc1ccccc1)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate?
The InChIKey is REBCJZAMMPMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-17(11-12-24-15-9-5-2-6-10-15)22-13-16-19-20-18(23-16)14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate has a molecular weight of 340.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate is sourced from PubChem (CID 78760954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).