[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C18H15FN2O3S — CID 8640970

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1
InChIInChI=1S/C18H15FN2O3S/c1-11-3-8-15(25-11)9-10-16(22)23-12(2)17-20-21-18(24-17)13-4-6-14(19)7-5-13/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1
InChIKeyIWRHIWJFTSINMN-VMPCVLLUSA-N
MW358.39 g/mol
LogP4.56
Rot. Bonds5

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8640970) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID8640970
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1
InChIInChI=1S/C18H15FN2O3S/c1-11-3-8-15(25-11)9-10-16(22)23-12(2)17-20-21-18(24-17)13-4-6-14(19)7-5-13/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1
InChIKeyIWRHIWJFTSINMN-VMPCVLLUSA-N
XLogP4.56
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.56
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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Related Compounds

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8637782
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 9061130
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 8601321
1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
CID 9415984
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 46824256
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 9061001
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630427
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415018
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7630797
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736486
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7629273

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 8640970) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is IWRHIWJFTSINMN-VMPCVLLUSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-11-3-8-15(25-11)9-10-16(22)23-12(2)17-20-21-18(24-17)13-4-6-14(19)7-5-13/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 358.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8640970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).