[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone

C23H14FN3O3S — CID 123652386

About [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone (PubChem CID 123652386) has the molecular formula C23H14FN3O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

• Compound Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone
• PubChem CID: 123652386
• Molecular Formula: C23H14FN3O3S
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.07
• IUPAC Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone
• SMILES: O=C(c1cccnc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1ccccc1
• InChI: InChI=1S/C23H14FN3O3S/c24-15-8-9-16-17(11-15)31-23(26-16)27-19(13-5-2-1-3-6-13)18(21(29)22(27)30)20(28)14-7-4-10-25-12-14/h1-12,29-30H
• InChIKey: RLIGYZPZSMLMOP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 88.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone?

The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone (CID 123652386) is [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone.

What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone?

The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1ccccc1.

What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone?

The InChIKey is RLIGYZPZSMLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O3S/c24-15-8-9-16-17(11-15)31-23(26-16)27-19(13-5-2-1-3-6-13)18(21(29)22(27)30)20(28)14-7-4-10-25-12-14/h1-12,29-30H.

What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone?

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone has a molecular weight of 431.45 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-phenylpyrrol-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 123652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).