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

C14H15FN6O2S2 — CID 166855188

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

N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166855188) has the molecular formula C14H15FN6O2S2 and a molecular weight of 382.45 g/mol. Its IUPAC name is N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166855188
• Molecular Formula: C14H15FN6O2S2
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.07
• IUPAC Name: N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
• SMILES: ON/C(=N\C1Cc2ccc(F)cc21)c1nonc1SCC1CNSN1
• InChI: InChI=1S/C14H15FN6O2S2/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-22)12-14(20-23-19-12)24-6-9-5-16-25-21-9/h1-2,4,9,11,16,21-22H,3,5-6H2,(H,17,18)
• InChIKey: CQDRUBBQTBOJGI-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 107.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide (CID 166855188) is N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is ON/C(=N\C1Cc2ccc(F)cc21)c1nonc1SCC1CNSN1.

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

The InChIKey is CQDRUBBQTBOJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O2S2/c15-8-2-1-7-3-11(10(7)4-8)17-13(18-22)12-14(20-23-19-12)24-6-9-5-16-25-21-9/h1-2,4,9,11,16,21-22H,3,5-6H2,(H,17,18).

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

N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 382.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-(1,2,5-thiadiazolidin-3-ylmethylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166855188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).