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

C14H7BrCl2N2OS — CID 127041023

IUPAC2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole
SMILESClc1cc(Cl)cc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H7BrCl2N2OS/c15-12-3-1-11(21-12)2-4-13-18-19-14(20-13)8-5-9(16)7-10(17)6-8/h1-7H/b4-2+
InChIKeyVDDAZRCUPSJXEM-DUXPYHPUSA-N
MW402.10 g/mol
LogP6.04
Rot. Bonds3

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

2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole (PubChem CID 127041023) has the molecular formula C14H7BrCl2N2OS and a molecular weight of 402.10 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole
PubChem CID127041023
Molecular FormulaC14H7BrCl2N2OS
Molecular Weight402.10 g/mol
Exact Mass399.88
IUPAC Name2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole
SMILESClc1cc(Cl)cc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H7BrCl2N2OS/c15-12-3-1-11(21-12)2-4-13-18-19-14(20-13)8-5-9(16)7-10(17)6-8/h1-7H/b4-2+
InChIKeyVDDAZRCUPSJXEM-DUXPYHPUSA-N
XLogP6.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole (CID 127041023) is 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole is Clc1cc(Cl)cc(-c2nnc(/C=C/c3ccc(Br)s3)o2)c1.
What is the InChIKey of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole?
The InChIKey is VDDAZRCUPSJXEM-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H7BrCl2N2OS/c15-12-3-1-11(21-12)2-4-13-18-19-14(20-13)8-5-9(16)7-10(17)6-8/h1-7H/b4-2+.
What are the key properties of 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole?
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole has a molecular weight of 402.10 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-5-(3,5-dichlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 127041023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).