N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

C15H17FN4O4S2 — CID 160771433

About N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide

N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 160771433) has the molecular formula C15H17FN4O4S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 160771433
• Molecular Formula: C15H17FN4O4S2
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.07
• IUPAC Name: N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CS(=O)(=O)CCCSc1nonc1/C(=N/C1Cc2c(F)cccc21)NO
• InChI: InChI=1S/C15H17FN4O4S2/c1-26(22,23)7-3-6-25-15-13(19-24-20-15)14(18-21)17-12-8-10-9(12)4-2-5-11(10)16/h2,4-5,12,21H,3,6-8H2,1H3,(H,17,18)
• InChIKey: RZJGWIAYUDELAO-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 117.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (CID 160771433) is N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)CCCSc1nonc1/C(=N/C1Cc2c(F)cccc21)NO.

What is the InChIKey of N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is RZJGWIAYUDELAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O4S2/c1-26(22,23)7-3-6-25-15-13(19-24-20-15)14(18-21)17-12-8-10-9(12)4-2-5-11(10)16/h2,4-5,12,21H,3,6-8H2,1H3,(H,17,18).

What are the key properties of N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide?

N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 400.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(3-methylsulfonylpropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 160771433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).