2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole

C20H14F3N3S2 — CID 118195066

About 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole

2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole (PubChem CID 118195066) has the molecular formula C20H14F3N3S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
• PubChem CID: 118195066
• Molecular Formula: C20H14F3N3S2
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.06
• IUPAC Name: 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
• SMILES: FC(F)(F)c1cccc(C#Cc2c(CSC3=NCCS3)nc3ccccn23)c1
• InChI: InChI=1S/C20H14F3N3S2/c21-20(22,23)15-5-3-4-14(12-15)7-8-17-16(13-28-19-24-9-11-27-19)25-18-6-1-2-10-26(17)18/h1-6,10,12H,9,11,13H2
• InChIKey: FFGQTSINBZNBGC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 29.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?

The IUPAC name of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole (CID 118195066) is 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole.

What is the SMILES notation for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?

The canonical SMILES for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole is FC(F)(F)c1cccc(C#Cc2c(CSC3=NCCS3)nc3ccccn23)c1.

What is the InChIKey of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?

The InChIKey is FFGQTSINBZNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3S2/c21-20(22,23)15-5-3-4-14(12-15)7-8-17-16(13-28-19-24-9-11-27-19)25-18-6-1-2-10-26(17)18/h1-6,10,12H,9,11,13H2.

What are the key properties of 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole?

2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole has a molecular weight of 417.48 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 118195066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).