3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid

C12H10BrFN4O4S — CID 137217333

IUPAC3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H10BrFN4O4S/c13-7-5-6(1-2-8(7)14)15-11(16-21)10-12(18-22-17-10)23-4-3-9(19)20/h1-2,5,21H,3-4H2,(H,15,16)(H,19,20)
InChIKeyVYQHNBQJSYNQAA-UHFFFAOYSA-N
MW405.21 g/mol
LogP2.60
Rot. Bonds6

About 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid

3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid (PubChem CID 137217333) has the molecular formula C12H10BrFN4O4S and a molecular weight of 405.21 g/mol. Its IUPAC name is 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid
PubChem CID137217333
Molecular FormulaC12H10BrFN4O4S
Molecular Weight405.21 g/mol
Exact Mass403.96
IUPAC Name3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H10BrFN4O4S/c13-7-5-6(1-2-8(7)14)15-11(16-21)10-12(18-22-17-10)23-4-3-9(19)20/h1-2,5,21H,3-4H2,(H,15,16)(H,19,20)
InChIKeyVYQHNBQJSYNQAA-UHFFFAOYSA-N
XLogP2.60
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid (CID 137217333) is 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is VYQHNBQJSYNQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O4S/c13-7-5-6(1-2-8(7)14)15-11(16-21)10-12(18-22-17-10)23-4-3-9(19)20/h1-2,5,21H,3-4H2,(H,15,16)(H,19,20).
What are the key properties of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid?
3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 405.21 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 137217333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).