4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H12ClFN6O4S — CID 139507107

About 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139507107) has the molecular formula C15H12ClFN6O4S and a molecular weight of 426.82 g/mol. Its IUPAC name is 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 139507107
• Molecular Formula: C15H12ClFN6O4S
• Molecular Weight: 426.82 g/mol
• Exact Mass: 426.03
• IUPAC Name: 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: Nc1c(NCCSc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)c(=O)c1=O
• InChI: InChI=1S/C15H12ClFN6O4S/c16-7-5-6(1-2-8(7)17)20-14(21-26)11-15(23-27-22-11)28-4-3-19-10-9(18)12(24)13(10)25/h1-2,5,19,26H,3-4,18H2,(H,20,21)
• InChIKey: BVQKBCRAPZSPLE-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 155.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.82
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139507107) is 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1c(NCCSc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)c(=O)c1=O.

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

The InChIKey is BVQKBCRAPZSPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6O4S/c16-7-5-6(1-2-8(7)17)20-14(21-26)11-15(23-27-22-11)28-4-3-19-10-9(18)12(24)13(10)25/h1-2,5,19,26H,3-4,18H2,(H,20,21).

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

4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 426.82 g/mol, XLogP of 1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfanyl]-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139507107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).