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

C12H14ClFN6O4S2 — CID 137360081

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

N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137360081) has the molecular formula C12H14ClFN6O4S2 and a molecular weight of 424.87 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137360081
• Molecular Formula: C12H14ClFN6O4S2
• Molecular Weight: 424.87 g/mol
• Exact Mass: 424.02
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1SCC1CNS(O)(O)N1
• InChI: InChI=1S/C12H14ClFN6O4S2/c13-8-3-6(1-2-9(8)14)16-11(17-21)10-12(19-24-18-10)25-5-7-4-15-26(22,23)20-7/h1-3,7,15,20-23H,4-5H2,(H,16,17)
• InChIKey: IVFSLRWVBWGDJJ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 148.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.87
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137360081) is N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1nonc1SCC1CNS(O)(O)N1.

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

The InChIKey is IVFSLRWVBWGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN6O4S2/c13-8-3-6(1-2-9(8)14)16-11(17-21)10-12(19-24-18-10)25-5-7-4-15-26(22,23)20-7/h1-3,7,15,20-23H,4-5H2,(H,16,17).

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

N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 424.87 g/mol, XLogP of 2.15, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-4-[(1,1-dihydroxy-1,2,5-thiadiazolidin-3-yl)methylsulfanyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137360081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).