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

C18H16N2O3S — CID 78546049

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O3S/c1-13(24-15-10-6-3-7-11-15)18(21)22-12-16-19-20-17(23-16)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyDXUVLAKHGSAPPQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.96
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate (PubChem CID 78546049) 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 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
PubChem CID78546049
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H16N2O3S/c1-13(24-15-10-6-3-7-11-15)18(21)22-12-16-19-20-17(23-16)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyDXUVLAKHGSAPPQ-UHFFFAOYSA-N
XLogP3.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenoxy)propanoate
CID 46519545
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-benzylsulfanylpropanoate
CID 166234380
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3S)-3-benzamidobutanoate
CID 27707248
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985549
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 52988982
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408438
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-phenylsulfanylpropanoate
CID 8569046
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-phenylcyclopentane-1-carboxylate
CID 8610527
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate (CID 78546049) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate is CC(Sc1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate?
The InChIKey is DXUVLAKHGSAPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13(24-15-10-6-3-7-11-15)18(21)22-12-16-19-20-17(23-16)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate has a molecular weight of 340.40 g/mol, XLogP of 3.96, 6 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 2-phenylsulfanylpropanoate is sourced from PubChem (CID 78546049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).