2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid

C13H9BrFN5O5S — CID 129250169

IUPAC2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrFN5O5S/c14-7-5-6(1-2-8(7)15)20-10(18-24-13(20)23)9-11(19-25-17-9)26-4-3-16-12(21)22/h1-2,5,16H,3-4H2,(H,21,22)
InChIKeyYQMALGFRJDKPIG-UHFFFAOYSA-N
MW446.21 g/mol
LogP2.14
Rot. Bonds6

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid (PubChem CID 129250169) has the molecular formula C13H9BrFN5O5S and a molecular weight of 446.21 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
PubChem CID129250169
Molecular FormulaC13H9BrFN5O5S
Molecular Weight446.21 g/mol
Exact Mass444.95
IUPAC Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrFN5O5S/c14-7-5-6(1-2-8(7)15)20-10(18-24-13(20)23)9-11(19-25-17-9)26-4-3-16-12(21)22/h1-2,5,16H,3-4H2,(H,21,22)
InChIKeyYQMALGFRJDKPIG-UHFFFAOYSA-N
XLogP2.14
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
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 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid (CID 129250169) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid.
What is the SMILES notation for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid is O=C(O)NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
The InChIKey is YQMALGFRJDKPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5O5S/c14-7-5-6(1-2-8(7)15)20-10(18-24-13(20)23)9-11(19-25-17-9)26-4-3-16-12(21)22/h1-2,5,16H,3-4H2,(H,21,22).
What are the key properties of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid?
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid has a molecular weight of 446.21 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethylcarbamic acid is sourced from PubChem (CID 129250169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).