methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C26H19BrFNO5S — CID 166171711

About methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 166171711) has the molecular formula C26H19BrFNO5S and a molecular weight of 556.41 g/mol. Its IUPAC name is methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• PubChem CID: 166171711
• Molecular Formula: C26H19BrFNO5S
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.02
• IUPAC Name: methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• SMILES: COC(=O)C1CS(=O)(=O)c2c(-c3cccc(F)c3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21
• InChI: InChI=1S/C26H19BrFNO5S/c1-34-26(31)21-14-35(32,33)25-22(17-9-5-10-18(28)12-17)20(23(27)24(30)29(21)25)13-16-8-4-7-15-6-2-3-11-19(15)16/h2-12,21H,13-14H2,1H3
• InChIKey: ILQOHYCZJUZFKP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 82.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 166171711) is methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)C1CS(=O)(=O)c2c(-c3cccc(F)c3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21.

What is the InChIKey of methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The InChIKey is ILQOHYCZJUZFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFNO5S/c1-34-26(31)21-14-35(32,33)25-22(17-9-5-10-18(28)12-17)20(23(27)24(30)29(21)25)13-16-8-4-7-15-6-2-3-11-19(15)16/h2-12,21H,13-14H2,1H3.

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

methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 556.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 166171711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).