2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline

C12H6BrCl2N3OS — CID 107050811

IUPAC2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C12H6BrCl2N3OS/c13-5-3-8(20-4-5)11-17-12(19-18-11)9-6(14)1-2-7(15)10(9)16/h1-4H,16H2
InChIKeyOTKATSRGFRQSOE-UHFFFAOYSA-N
MW391.08 g/mol
LogP5.12
Rot. Bonds2

About 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline

2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline (PubChem CID 107050811) has the molecular formula C12H6BrCl2N3OS and a molecular weight of 391.08 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
PubChem CID107050811
Molecular FormulaC12H6BrCl2N3OS
Molecular Weight391.08 g/mol
Exact Mass388.88
IUPAC Name2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C12H6BrCl2N3OS/c13-5-3-8(20-4-5)11-17-12(19-18-11)9-6(14)1-2-7(15)10(9)16/h1-4H,16H2
InChIKeyOTKATSRGFRQSOE-UHFFFAOYSA-N
XLogP5.12
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107051170
3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050440
3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050703
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136827589
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79803721
(1S)-2-amino-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107836939
3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 55923867
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 80549367
(1S)-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 103832537
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66238695

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline (CID 107050811) is 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline is Nc1c(Cl)ccc(Cl)c1-c1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
The InChIKey is OTKATSRGFRQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl2N3OS/c13-5-3-8(20-4-5)11-17-12(19-18-11)9-6(14)1-2-7(15)10(9)16/h1-4H,16H2.
What are the key properties of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline?
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline has a molecular weight of 391.08 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline is sourced from PubChem (CID 107050811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).