[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H14N2O3S — CID 8893959

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(-c2ccccc2)s1)Oc1ccc(-c2nnco2)cc1
InChIInChI=1S/C21H14N2O3S/c24-20(26-17-8-6-16(7-9-17)21-23-22-14-25-21)13-11-18-10-12-19(27-18)15-4-2-1-3-5-15/h1-14H/b13-11+
InChIKeyOZTUHDXEALHVCQ-ACCUITESSA-N
MW374.42 g/mol
LogP5.08
Rot. Bonds5

About [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8893959) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8893959
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(-c2ccccc2)s1)Oc1ccc(-c2nnco2)cc1
InChIInChI=1S/C21H14N2O3S/c24-20(26-17-8-6-16(7-9-17)21-23-22-14-25-21)13-11-18-10-12-19(27-18)15-4-2-1-3-5-15/h1-14H/b13-11+
InChIKeyOZTUHDXEALHVCQ-ACCUITESSA-N
XLogP5.08
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8893959) is [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(-c2ccccc2)s1)Oc1ccc(-c2nnco2)cc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is OZTUHDXEALHVCQ-ACCUITESSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-20(26-17-8-6-16(7-9-17)21-23-22-14-25-21)13-11-18-10-12-19(27-18)15-4-2-1-3-5-15/h1-14H/b13-11+.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 374.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8893959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).