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

C13H15ClFN7O4S — CID 155541446

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

N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155541446) has the molecular formula C13H15ClFN7O4S and a molecular weight of 419.83 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155541446
• Molecular Formula: C13H15ClFN7O4S
• Molecular Weight: 419.83 g/mol
• Exact Mass: 419.06
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=S1(=O)NCCN1CCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
• InChI: InChI=1S/C13H15ClFN7O4S/c14-9-7-8(1-2-10(9)15)18-13(19-23)11-12(21-26-20-11)16-3-5-22-6-4-17-27(22,24)25/h1-2,7,17,23H,3-6H2,(H,16,21)(H,18,19)
• InChIKey: QFGOSPSPEACKJE-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 144.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.83
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
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-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 155541446) is N'-(3-chloro-4-fluorophenyl)-4-[2-(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-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S1(=O)NCCN1CCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.

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

The InChIKey is QFGOSPSPEACKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN7O4S/c14-9-7-8(1-2-10(9)15)18-13(19-23)11-12(21-26-20-11)16-3-5-22-6-4-17-27(22,24)25/h1-2,7,17,23H,3-6H2,(H,16,21)(H,18,19).

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

N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 419.83 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155541446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).