(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C16H10BrFN2O3S — CID 55551565

IUPAC(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C16H10BrFN2O3S/c17-12-2-3-13(18)10(7-12)1-4-15(21)22-8-14-19-16(23-20-14)11-5-6-24-9-11/h1-7,9H,8H2/b4-1+
InChIKeyDKAQHBKZWYAETL-DAFODLJHSA-N
MW409.24 g/mol
LogP4.46
Rot. Bonds5

About (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 55551565) has the molecular formula C16H10BrFN2O3S and a molecular weight of 409.24 g/mol. Its IUPAC name is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID55551565
Molecular FormulaC16H10BrFN2O3S
Molecular Weight409.24 g/mol
Exact Mass407.96
IUPAC Name(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(Br)ccc1F)OCc1noc(-c2ccsc2)n1
InChIInChI=1S/C16H10BrFN2O3S/c17-12-2-3-13(18)10(7-12)1-4-15(21)22-8-14-19-16(23-20-14)11-5-6-24-9-11/h1-7,9H,8H2/b4-1+
InChIKeyDKAQHBKZWYAETL-DAFODLJHSA-N
XLogP4.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.46
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 (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 55551565) is (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(/C=C/c1cc(Br)ccc1F)OCc1noc(-c2ccsc2)n1.
What is the InChIKey of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is DKAQHBKZWYAETL-DAFODLJHSA-N. The full InChI is InChI=1S/C16H10BrFN2O3S/c17-12-2-3-13(18)10(7-12)1-4-15(21)22-8-14-19-16(23-20-14)11-5-6-24-9-11/h1-7,9H,8H2/b4-1+.
What are the key properties of (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 409.24 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55551565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).