3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C26H20F3NO2S — CID 166171399

About 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 166171399) has the molecular formula C26H20F3NO2S and a molecular weight of 467.51 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
• PubChem CID: 166171399
• Molecular Formula: C26H20F3NO2S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.12
• IUPAC Name: 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
• SMILES: O=c1cc(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n1C(CO)CS2
• InChI: InChI=1S/C26H20F3NO2S/c27-26(28,29)20-9-4-8-18(12-20)24-19(13-23(32)30-21(14-31)15-33-25(24)30)11-17-7-3-6-16-5-1-2-10-22(16)17/h1-10,12-13,21,31H,11,14-15H2
• InChIKey: BICUHRNPJFYERH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?

The IUPAC name of 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 166171399) is 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

What is the SMILES notation for 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?

The canonical SMILES for 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is O=c1cc(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2)c2n1C(CO)CS2.

What is the InChIKey of 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?

The InChIKey is BICUHRNPJFYERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO2S/c27-26(28,29)20-9-4-8-18(12-20)24-19(13-23(32)30-21(14-31)15-33-25(24)30)11-17-7-3-6-16-5-1-2-10-22(16)17/h1-10,12-13,21,31H,11,14-15H2.

What are the key properties of 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?

3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 467.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 166171399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).