2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C33H22F3NO3S — CID 166171545

About 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 166171545) has the molecular formula C33H22F3NO3S and a molecular weight of 569.60 g/mol. Its IUPAC name is 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• PubChem CID: 166171545
• Molecular Formula: C33H22F3NO3S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.13
• IUPAC Name: 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1c(Cc2ccccc2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n12
• InChI: InChI=1S/C33H22F3NO3S/c34-33(35,36)25-14-7-13-23(18-25)29-24(17-22-12-6-11-21-10-4-5-15-26(21)22)19-28(38)37-30(32(39)40)27(41-31(29)37)16-20-8-2-1-3-9-20/h1-15,18-19H,16-17H2,(H,39,40)
• InChIKey: MYNVYEBLOVWGSK-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 58.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The IUPAC name of 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 166171545) is 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The canonical SMILES for 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)c1c(Cc2ccccc2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n12.

What is the InChIKey of 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The InChIKey is MYNVYEBLOVWGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO3S/c34-33(35,36)25-14-7-13-23(18-25)29-24(17-22-12-6-11-21-10-4-5-15-26(21)22)19-28(38)37-30(32(39)40)27(41-31(29)37)16-20-8-2-1-3-9-20/h1-15,18-19H,16-17H2,(H,39,40).

What are the key properties of 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 569.60 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 166171545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).