1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C25H19F3N4OS — CID 158693587

About 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 158693587) has the molecular formula C25H19F3N4OS and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158693587
• Molecular Formula: C25H19F3N4OS
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.12
• IUPAC Name: 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C25H19F3N4OS/c1-15-3-4-19(10-18(15)5-6-22-12-30-24(29)34-22)23(33)9-17-7-20(25(26,27)28)11-21(8-17)32-13-16(2)31-14-32/h3-4,7-8,10-14H,9H2,1-2H3,(H2,29,30)
• InChIKey: FRWNXZZZIGVISZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 158693587) is 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is FRWNXZZZIGVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4OS/c1-15-3-4-19(10-18(15)5-6-22-12-30-24(29)34-22)23(33)9-17-7-20(25(26,27)28)11-21(8-17)32-13-16(2)31-14-32/h3-4,7-8,10-14H,9H2,1-2H3,(H2,29,30).

What are the key properties of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone?

1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 480.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158693587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).