5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C24H24FN3O6S2 — CID 176675267

About 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176675267) has the molecular formula C24H24FN3O6S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 176675267
• Molecular Formula: C24H24FN3O6S2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.11
• IUPAC Name: 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CCS(=O)(=O)N1CC2C(C#Cc3ccc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c3F)C2C1
• InChI: InChI=1S/C24H24FN3O6S2/c1-2-35(30,31)27-12-19-18(20(19)13-27)10-8-17-9-11-21(34-15-16-6-4-3-5-7-16)24(23(17)25)28-14-22(29)26-36(28,32)33/h3-7,9,11,18-20H,2,12-15H2,1H3,(H,26,29)
• InChIKey: MTKLRTFBBNJFRG-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 176675267) is 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCS(=O)(=O)N1CC2C(C#Cc3ccc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c3F)C2C1.

What is the InChIKey of 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is MTKLRTFBBNJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6S2/c1-2-35(30,31)27-12-19-18(20(19)13-27)10-8-17-9-11-21(34-15-16-6-4-3-5-7-16)24(23(17)25)28-14-22(29)26-36(28,32)33/h3-7,9,11,18-20H,2,12-15H2,1H3,(H,26,29).

What are the key properties of 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 533.60 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176675267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).