4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C13H11BrFN6O5S- — CID 66605548

IUPAC4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESO=c1onc(-c2nonc2NCCCNS(=O)[O-])n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN6O5S/c14-8-6-7(2-3-9(8)15)21-12(20-25-13(21)22)10-11(19-26-18-10)16-4-1-5-17-27(23)24/h2-3,6,17H,1,4-5H2,(H,16,19)(H,23,24)/p-1
InChIKeyGIYRSGOLOBDKJQ-UHFFFAOYSA-M
MW462.24 g/mol
LogP0.96
Rot. Bonds8

About 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 66605548) has the molecular formula C13H11BrFN6O5S- and a molecular weight of 462.24 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
PubChem CID66605548
Molecular FormulaC13H11BrFN6O5S-
Molecular Weight462.24 g/mol
Exact Mass460.97
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESO=c1onc(-c2nonc2NCCCNS(=O)[O-])n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN6O5S/c14-8-6-7(2-3-9(8)15)21-12(20-25-13(21)22)10-11(19-26-18-10)16-4-1-5-17-27(23)24/h2-3,6,17H,1,4-5H2,(H,16,19)(H,23,24)/p-1
InChIKeyGIYRSGOLOBDKJQ-UHFFFAOYSA-M
XLogP0.96
TPSA151.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 66605548) is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is O=c1onc(-c2nonc2NCCCNS(=O)[O-])n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is GIYRSGOLOBDKJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12BrFN6O5S/c14-8-6-7(2-3-9(8)15)21-12(20-25-13(21)22)10-11(19-26-18-10)16-4-1-5-17-27(23)24/h2-3,6,17H,1,4-5H2,(H,16,19)(H,23,24)/p-1.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 462.24 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfinatoamino)propylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 66605548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).