4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C15H11BrFN6O5S2- — CID 141475082

About 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 141475082) has the molecular formula C15H11BrFN6O5S2- and a molecular weight of 518.33 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
• PubChem CID: 141475082
• Molecular Formula: C15H11BrFN6O5S2-
• Molecular Weight: 518.33 g/mol
• Exact Mass: 516.94
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
• SMILES: O=C=C1ON=C(c2nonc2SCC2(NNS(=O)[O-])CC2)N1c1ccc(F)c(Br)c1
• InChI: InChI=1S/C15H12BrFN6O5S2/c16-9-5-8(1-2-10(9)17)23-11(6-24)27-19-13(23)12-14(20-28-18-12)29-7-15(3-4-15)21-22-30(25)26/h1-2,5,21-22H,3-4,7H2,(H,25,26)/p-1
• InChIKey: LBTAMSSUPOZIHI-UHFFFAOYSA-M
• XLogP: 1.36
• TPSA: 145.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.33
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 141475082) is 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is O=C=C1ON=C(c2nonc2SCC2(NNS(=O)[O-])CC2)N1c1ccc(F)c(Br)c1.

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?

The InChIKey is LBTAMSSUPOZIHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12BrFN6O5S2/c16-9-5-8(1-2-10(9)17)23-11(6-24)27-19-13(23)12-14(20-28-18-12)29-7-15(3-4-15)21-22-30(25)26/h1-2,5,21-22H,3-4,7H2,(H,25,26)/p-1.

What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?

4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 518.33 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-5-(oxomethylidene)-3-[4-[[1-(2-sulfinatohydrazinyl)cyclopropyl]methylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 141475082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).