4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole

C18H17BrFN6O7S2- — CID 175201522

About 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole

4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole (PubChem CID 175201522) has the molecular formula C18H17BrFN6O7S2- and a molecular weight of 592.41 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole
• PubChem CID: 175201522
• Molecular Formula: C18H17BrFN6O7S2-
• Molecular Weight: 592.41 g/mol
• Exact Mass: 590.98
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole
• SMILES: CC(C)(C)OC(=O)N(N1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1)S(=O)[O-]
• InChI: InChI=1S/C18H18BrFN6O7S2/c1-18(2,3)31-17(28)26(35(29)30)24-7-10(8-24)34-15-13(21-33-23-15)14-22-32-16(27)25(14)9-4-5-12(20)11(19)6-9/h4-6,10H,7-8H2,1-3H3,(H,29,30)/p-1
• InChIKey: RWPVMTHWOMLLTL-UHFFFAOYSA-M
• XLogP: 2.50
• TPSA: 159.86 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole (CID 175201522) is 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole is CC(C)(C)OC(=O)N(N1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1)S(=O)[O-].

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole?

The InChIKey is RWPVMTHWOMLLTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18BrFN6O7S2/c1-18(2,3)31-17(28)26(35(29)30)24-7-10(8-24)34-15-13(21-33-23-15)14-22-32-16(27)25(14)9-4-5-12(20)11(19)6-9/h4-6,10H,7-8H2,1-3H3,(H,29,30)/p-1.

What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole?

4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole has a molecular weight of 592.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinatoamino]azetidin-3-yl]sulfanyl-1,2,5-oxadiazol-3-yl]-5-oxo-1,2,4-oxadiazole is sourced from PubChem (CID 175201522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).