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

C15H17BrF3N7O4S — CID 155523075

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155523075) has the molecular formula C15H17BrF3N7O4S and a molecular weight of 528.31 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155523075
• Molecular Formula: C15H17BrF3N7O4S
• Molecular Weight: 528.31 g/mol
• Exact Mass: 527.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CC(F)F
• InChI: InChI=1S/C15H17BrF3N7O4S/c16-10-7-9(1-2-11(10)17)21-15(22-27)13-14(24-30-23-13)20-3-4-25-5-6-26(8-12(18)19)31(25,28)29/h1-2,7,12,27H,3-6,8H2,(H,20,24)(H,21,22)
• InChIKey: PFQSCSKLSDSVKG-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	1.57
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)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155523075) is N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)N(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CCN1CC(F)F.

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

The InChIKey is PFQSCSKLSDSVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N7O4S/c16-10-7-9(1-2-11(10)17)21-15(22-27)13-14(24-30-23-13)20-3-4-25-5-6-26(8-12(18)19)31(25,28)29/h1-2,7,12,27H,3-6,8H2,(H,20,24)(H,21,22).

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

N'-(3-bromo-4-fluorophenyl)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 528.31 g/mol, XLogP of 1.57, 8 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)-4-[2-[5-(2,2-difluoroethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155523075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).