ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C13H14N2O3S — CID 116700189

IUPACethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)c2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c1-3-17-12(16)11-14-15-13(18-11)19-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZPKPRXYLKAILCC-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700189) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700189
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC(C)c2ccccc2)o1
InChIInChI=1S/C13H14N2O3S/c1-3-17-12(16)11-14-15-13(18-11)19-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZPKPRXYLKAILCC-UHFFFAOYSA-N
XLogP3.10
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960780
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700297
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
CID 7661122
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116700189) is ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SC(C)c2ccccc2)o1.
What is the InChIKey of ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZPKPRXYLKAILCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-17-12(16)11-14-15-13(18-11)19-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).