3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole

C13H7BrClFN2O2S — CID 55923867

IUPAC3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2nc(-c3cc(Br)cs3)no2)c(Cl)c1
InChIInChI=1S/C13H7BrClFN2O2S/c14-7-3-11(21-6-7)13-17-12(20-18-13)5-19-10-2-1-8(16)4-9(10)15/h1-4,6H,5H2
InChIKeyKSIOSBILZRUGLM-UHFFFAOYSA-N
MW389.63 g/mol
LogP4.93
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole

3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 55923867) has the molecular formula C13H7BrClFN2O2S and a molecular weight of 389.63 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole
PubChem CID55923867
Molecular FormulaC13H7BrClFN2O2S
Molecular Weight389.63 g/mol
Exact Mass387.91
IUPAC Name3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2nc(-c3cc(Br)cs3)no2)c(Cl)c1
InChIInChI=1S/C13H7BrClFN2O2S/c14-7-3-11(21-6-7)13-17-12(20-18-13)5-19-10-2-1-8(16)4-9(10)15/h1-4,6H,5H2
InChIKeyKSIOSBILZRUGLM-UHFFFAOYSA-N
XLogP4.93
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9138008
1-[4-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]-3-methoxyphenyl]ethanone
CID 55923618
5-[(2-chloro-4-phenylphenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 18290343
5-[(2-bromo-4-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8533692
5-[(2-chlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718906
5-[(2-bromophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18775782
5-[(2,3-dichlorophenoxy)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8515424
5-[(4-bromo-2-chlorophenoxy)methyl]-3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 131697646
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107050811
1-[2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-5-fluorophenyl]ethanone
CID 112797296
2-chloro-5-[(2-chloro-4-fluorophenoxy)methyl]-1,3,4-thiadiazole
CID 80606949

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole (CID 55923867) is 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2nc(-c3cc(Br)cs3)no2)c(Cl)c1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is KSIOSBILZRUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2O2S/c14-7-3-11(21-6-7)13-17-12(20-18-13)5-19-10-2-1-8(16)4-9(10)15/h1-4,6H,5H2.
What are the key properties of 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole?
3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 389.63 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55923867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).