methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C28H20F3NO4S — CID 166171703

About methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 166171703) has the molecular formula C28H20F3NO4S and a molecular weight of 523.53 g/mol. Its IUPAC name is methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• PubChem CID: 166171703
• Molecular Formula: C28H20F3NO4S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.11
• IUPAC Name: methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• SMILES: COC(=O)C1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C=O)c(=O)n21
• InChI: InChI=1S/C28H20F3NO4S/c1-36-27(35)23-15-37-26-24(18-9-5-10-19(12-18)28(29,30)31)21(22(14-33)25(34)32(23)26)13-17-8-4-7-16-6-2-3-11-20(16)17/h2-12,14,23H,13,15H2,1H3
• InChIKey: QHQVFYKZJYGGIE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 65.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The IUPAC name of methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 166171703) is methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)C1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C=O)c(=O)n21.

What is the InChIKey of methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The InChIKey is QHQVFYKZJYGGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3NO4S/c1-36-27(35)23-15-37-26-24(18-9-5-10-19(12-18)28(29,30)31)21(22(14-33)25(34)32(23)26)13-17-8-4-7-16-6-2-3-11-20(16)17/h2-12,14,23H,13,15H2,1H3.

What are the key properties of methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 166171703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).