ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C13H10FN3O3S — CID 107114005

IUPACethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2cccc(C#N)c2F)o1
InChIInChI=1S/C13H10FN3O3S/c1-2-19-12(18)11-16-17-13(20-11)21-7-9-5-3-4-8(6-15)10(9)14/h3-5H,2,7H2,1H3
InChIKeyMVSHSNBELILZCS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.55
Rot. Bonds5

About ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 107114005) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID107114005
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Nameethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2cccc(C#N)c2F)o1
InChIInChI=1S/C13H10FN3O3S/c1-2-19-12(18)11-16-17-13(20-11)21-7-9-5-3-4-8(6-15)10(9)14/h3-5H,2,7H2,1H3
InChIKeyMVSHSNBELILZCS-UHFFFAOYSA-N
XLogP2.55
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
2-fluoro-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103886676
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6463128
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 107114005) is ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2cccc(C#N)c2F)o1.
What is the InChIKey of ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is MVSHSNBELILZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c1-2-19-12(18)11-16-17-13(20-11)21-7-9-5-3-4-8(6-15)10(9)14/h3-5H,2,7H2,1H3.
What are the key properties of ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 107114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).