N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H17BrFN7O4S — CID 155531191

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155531191) has the molecular formula C14H17BrFN7O4S and a molecular weight of 478.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155531191
• Molecular Formula: C14H17BrFN7O4S
• Molecular Weight: 478.30 g/mol
• Exact Mass: 477.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O
• InChI: InChI=1S/C14H17BrFN7O4S/c1-22-6-7-23(28(22,25)26)5-4-17-13-12(20-27-21-13)14(19-24)18-9-2-3-11(16)10(15)8-9/h2-3,8,24H,4-7H2,1H3,(H,17,21)(H,18,19)
• InChIKey: FNEWXSTUZWFXFZ-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.30
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155531191) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CN1CCN(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)S1(=O)=O.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is FNEWXSTUZWFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN7O4S/c1-22-6-7-23(28(22,25)26)5-4-17-13-12(20-27-21-13)14(19-24)18-9-2-3-11(16)10(15)8-9/h2-3,8,24H,4-7H2,1H3,(H,17,21)(H,18,19).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 478.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).