1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone

C25H16F2N2O4S — CID 123846415

About 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone

1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone (PubChem CID 123846415) has the molecular formula C25H16F2N2O4S and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone
• PubChem CID: 123846415
• Molecular Formula: C25H16F2N2O4S
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.08
• IUPAC Name: 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone
• SMILES: O=C(COc1ccccc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1ccccc1F
• InChI: InChI=1S/C25H16F2N2O4S/c26-14-10-11-18-20(12-14)34-25(28-18)29-22(16-8-4-5-9-17(16)27)21(23(31)24(29)32)19(30)13-33-15-6-2-1-3-7-15/h1-12,31-32H,13H2
• InChIKey: IYKHGLGOHPFQSX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone?

The IUPAC name of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone (CID 123846415) is 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone is O=C(COc1ccccc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1ccccc1F.

What is the InChIKey of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone?

The InChIKey is IYKHGLGOHPFQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O4S/c26-14-10-11-18-20(12-14)34-25(28-18)29-22(16-8-4-5-9-17(16)27)21(23(31)24(29)32)19(30)13-33-15-6-2-1-3-7-15/h1-12,31-32H,13H2.

What are the key properties of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone?

1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone has a molecular weight of 478.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-2-phenoxyethanone is sourced from PubChem (CID 123846415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).