5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole

C14H8BrClN2OS — CID 127040854

IUPAC5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(/C=C/c3ccc(Br)s3)n2)c1
InChIInChI=1S/C14H8BrClN2OS/c15-12-6-4-11(20-12)5-7-13-17-14(18-19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+
InChIKeyNDOLSVXKJQNCCC-FNORWQNLSA-N
MW367.66 g/mol
LogP5.38
Rot. Bonds3

About 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole

5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 127040854) has the molecular formula C14H8BrClN2OS and a molecular weight of 367.66 g/mol. Its IUPAC name is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID127040854
Molecular FormulaC14H8BrClN2OS
Molecular Weight367.66 g/mol
Exact Mass365.92
IUPAC Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(-c2noc(/C=C/c3ccc(Br)s3)n2)c1
InChIInChI=1S/C14H8BrClN2OS/c15-12-6-4-11(20-12)5-7-13-17-14(18-19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+
InChIKeyNDOLSVXKJQNCCC-FNORWQNLSA-N
XLogP5.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Bromo-thiophen-2-yl)-3-(4-chloro-phenyl)-[1,2,4]oxadiazole
CID 10154401
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 127041025
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 127040856
3-(3-Chlorophenyl)-5-thiophen-3-yl-1,2,4-oxadiazole
CID 2739929
5-[(4-Chlorophenyl)methylsulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 2740446
5-(1-((5-Bromothiophen-2-yl)sulfonyl)azetidin-3-yl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 56764576
5-[(4-Bromophenyl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 9266893
3-Phenyl-5-[(2-thiophen-2-yl)ethenyl]-1,2,4-oxadiazole
CID 164576172
5-[2-(2-Fluorophenyl)ethenyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 3680672
5-[(E)-2-(2-fluorophenyl)ethenyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 5293877
5-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 9036650
(E)-3-(2-chloro-6-fluorophenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9342804

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole (CID 127040854) is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is Clc1cccc(-c2noc(/C=C/c3ccc(Br)s3)n2)c1.
What is the InChIKey of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is NDOLSVXKJQNCCC-FNORWQNLSA-N. The full InChI is InChI=1S/C14H8BrClN2OS/c15-12-6-4-11(20-12)5-7-13-17-14(18-19-13)9-2-1-3-10(16)8-9/h1-8H/b7-5+.
What are the key properties of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole?
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 367.66 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127040854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).