[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

C26H20FNO5S — CID 41167131

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (PubChem CID 41167131) has the molecular formula C26H20FNO5S and a molecular weight of 477.51 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

Molecular Properties

• Compound Name: [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• PubChem CID: 41167131
• Molecular Formula: C26H20FNO5S
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.10
• IUPAC Name: [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
• SMILES: O=C1CC[C@]2(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)Sc3ccccc3N12
• InChI: InChI=1S/C26H20FNO5S/c27-19-12-17-14-31-24(16-6-2-1-3-7-16)33-23(17)18(13-19)15-32-25(30)26-11-10-22(29)28(26)20-8-4-5-9-21(20)34-26/h1-9,12-13,24H,10-11,14-15H2/t24-,26+/m0/s1
• InChIKey: BKNUMZYRKMGQOF-AZGAKELHSA-N
• XLogP: 5.11
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate (CID 41167131) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate.

What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is O=C1CC[C@]2(C(=O)OCc3cc(F)cc4c3O[C@@H](c3ccccc3)OC4)Sc3ccccc3N12.

What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

The InChIKey is BKNUMZYRKMGQOF-AZGAKELHSA-N. The full InChI is InChI=1S/C26H20FNO5S/c27-19-12-17-14-31-24(16-6-2-1-3-7-16)33-23(17)18(13-19)15-32-25(30)26-11-10-22(29)28(26)20-8-4-5-9-21(20)34-26/h1-9,12-13,24H,10-11,14-15H2/t24-,26+/m0/s1.

What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate?

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate is sourced from PubChem (CID 41167131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).