[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H13F3N2O3S — CID 7698233

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C18H13F3N2O3S/c1-11(16-22-23-17(26-16)14-6-3-9-27-14)25-15(24)8-7-12-4-2-5-13(10-12)18(19,20)21/h2-11H,1H3/b8-7+/t11-/m0/s1
InChIKeyZZDKWCWCFLBMBW-AEZGRPFRSA-N
MW394.37 g/mol
LogP5.13
Rot. Bonds5

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7698233) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7698233
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C18H13F3N2O3S/c1-11(16-22-23-17(26-16)14-6-3-9-27-14)25-15(24)8-7-12-4-2-5-13(10-12)18(19,20)21/h2-11H,1H3/b8-7+/t11-/m0/s1
InChIKeyZZDKWCWCFLBMBW-AEZGRPFRSA-N
XLogP5.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 7698233) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is ZZDKWCWCFLBMBW-AEZGRPFRSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-11(16-22-23-17(26-16)14-6-3-9-27-14)25-15(24)8-7-12-4-2-5-13(10-12)18(19,20)21/h2-11H,1H3/b8-7+/t11-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 394.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).