tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate

C24H30FN3O8S — CID 155764496

About tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate

tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate (PubChem CID 155764496) has the molecular formula C24H30FN3O8S and a molecular weight of 539.58 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate
• PubChem CID: 155764496
• Molecular Formula: C24H30FN3O8S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate
• SMILES: COCCOCOc1cc2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2c(F)c1N1CC(=O)NS1(=O)=O
• InChI: InChI=1S/C24H30FN3O8S/c1-24(2,3)36-23(30)27-11-17(12-27)15-5-6-16-10-19(35-14-34-8-7-33-4)22(21(25)18(16)9-15)28-13-20(29)26-37(28,31)32/h5-6,9-10,17H,7-8,11-14H2,1-4H3,(H,26,29)
• InChIKey: WFGSJYZQFQPQSN-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate (CID 155764496) is tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate is COCCOCOc1cc2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2c(F)c1N1CC(=O)NS1(=O)=O.

What is the InChIKey of tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate?

The InChIKey is WFGSJYZQFQPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O8S/c1-24(2,3)36-23(30)27-11-17(12-27)15-5-6-16-10-19(35-14-34-8-7-33-4)22(21(25)18(16)9-15)28-13-20(29)26-37(28,31)32/h5-6,9-10,17H,7-8,11-14H2,1-4H3,(H,26,29).

What are the key properties of tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate?

tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate has a molecular weight of 539.58 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-6-(2-methoxyethoxymethoxy)-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155764496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).