(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

C15H7ClFN3OS — CID 9342804

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(F)cccc1Cl)c1nc(-c2cccs2)no1
InChIInChI=1S/C15H7ClFN3OS/c16-11-3-1-4-12(17)10(11)7-9(8-18)15-19-14(20-21-15)13-5-2-6-22-13/h1-7H/b9-7+
InChIKeyZQSUUDOXYXTUJA-VQHVLOKHSA-N
MW331.76 g/mol
LogP4.65
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile

(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (PubChem CID 9342804) has the molecular formula C15H7ClFN3OS and a molecular weight of 331.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
PubChem CID9342804
Molecular FormulaC15H7ClFN3OS
Molecular Weight331.76 g/mol
Exact Mass331.00
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(F)cccc1Cl)c1nc(-c2cccs2)no1
InChIInChI=1S/C15H7ClFN3OS/c16-11-3-1-4-12(17)10(11)7-9(8-18)15-19-14(20-21-15)13-5-2-6-22-13/h1-7H/b9-7+
InChIKeyZQSUUDOXYXTUJA-VQHVLOKHSA-N
XLogP4.65
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile (CID 9342804) is (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is N#C/C(=C\c1c(F)cccc1Cl)c1nc(-c2cccs2)no1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
The InChIKey is ZQSUUDOXYXTUJA-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H7ClFN3OS/c16-11-3-1-4-12(17)10(11)7-9(8-18)15-19-14(20-21-15)13-5-2-6-22-13/h1-7H/b9-7+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile?
(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile has a molecular weight of 331.76 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 9342804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).