4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H11BrFN5O3S — CID 118973753

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCSCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18)
InChIKeyOOHHWEREOQPCCR-UHFFFAOYSA-N
MW416.23 g/mol
LogP2.55
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 118973753) has the molecular formula C13H11BrFN5O3S and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID118973753
Molecular FormulaC13H11BrFN5O3S
Molecular Weight416.23 g/mol
Exact Mass414.98
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCSCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18)
InChIKeyOOHHWEREOQPCCR-UHFFFAOYSA-N
XLogP2.55
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 118973753) is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CSCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is OOHHWEREOQPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 416.23 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 118973753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).