5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline

C13H10BrN3O2S — CID 43305771

IUPAC5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCc1noc(-c2ccco2)n1
InChIInChI=1S/C13H10BrN3O2S/c14-8-3-4-11(9(15)6-8)20-7-12-16-13(19-17-12)10-2-1-5-18-10/h1-6H,7,15H2
InChIKeyDXEDEYZRWOQZHS-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.97
Rot. Bonds4

About 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline

5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 43305771) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID43305771
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCc1noc(-c2ccco2)n1
InChIInChI=1S/C13H10BrN3O2S/c14-8-3-4-11(9(15)6-8)20-7-12-16-13(19-17-12)10-2-1-5-18-10/h1-6H,7,15H2
InChIKeyDXEDEYZRWOQZHS-UHFFFAOYSA-N
XLogP3.97
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-methoxyaniline
CID 79515206
3-[(2,5-dichlorophenyl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30746797
5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090088
(1S)-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1-phenylethanol
CID 95139630
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79533353
N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4,6-dimethylpyrimidin-2-amine
CID 50973647
2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 66051285
3-(3-bromophenyl)-5-(furan-2-yl)-1,2,4-oxadiazole
CID 2989048
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 43305771) is 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is Nc1cc(Br)ccc1SCc1noc(-c2ccco2)n1.
What is the InChIKey of 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is DXEDEYZRWOQZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c14-8-3-4-11(9(15)6-8)20-7-12-16-13(19-17-12)10-2-1-5-18-10/h1-6H,7,15H2.
What are the key properties of 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 352.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43305771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).