4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride

C89H66Cl2F3N13OS5 — CID 158215874

About 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride

4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride (PubChem CID 158215874) has the molecular formula C89H66Cl2F3N13OS5 and a molecular weight of 1621.83 g/mol. Its IUPAC name is 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride.

Molecular Properties

• Compound Name: 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride
• PubChem CID: 158215874
• Molecular Formula: C89H66Cl2F3N13OS5
• Molecular Weight: 1621.83 g/mol
• Exact Mass: 1619.34
• IUPAC Name: 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride
• SMILES: COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F.Cc1[nH+]c(C#Cc2ccc(N(C)c3ccccn3)nc2)cs1.Cc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3cc(C#N)ccc3F)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1.[Cl-].[Cl-]
• InChI: InChI=1S/C18H10FN3S.C18H13FN2OS.C18H13FN2S.C18H14N2S.C17H14N4S.2ClH/c1-12-22-15(11-23-12)5-2-13-4-7-18(21-10-13)16-8-14(9-20)3-6-17(16)19;1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19;1-12-9-15(5-7-17(12)19)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16;1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17;1-13-20-15(12-22-13)8-6-14-7-9-17(19-11-14)21(2)16-5-3-4-10-18-16;;/h3-4,6-8,10-11H,1H3;3-5,7,9-11H,1-2H3;4-5,7-11H,1-2H3;3-5,7,9-12H,1-2H3;3-5,7,9-12H,1-2H3;2*1H
• InChIKey: SGBJYLSFAAIHLR-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 180.55 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.83
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride?

The IUPAC name of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride (CID 158215874) is 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride.

What is the SMILES notation for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride?

The canonical SMILES for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride is COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F.Cc1[nH+]c(C#Cc2ccc(N(C)c3ccccn3)nc2)cs1.Cc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3cc(C#N)ccc3F)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3ccc(F)c(C)c3)nc2)cs1.[Cl-].[Cl-].

What is the InChIKey of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride?

The InChIKey is SGBJYLSFAAIHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3S.C18H13FN2OS.C18H13FN2S.C18H14N2S.C17H14N4S.2ClH/c1-12-22-15(11-23-12)5-2-13-4-7-18(21-10-13)16-8-14(9-20)3-6-17(16)19;1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19;1-12-9-15(5-7-17(12)19)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16;1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17;1-13-20-15(12-22-13)8-6-14-7-9-17(19-11-14)21(2)16-5-3-4-10-18-16;;/h3-4,6-8,10-11H,1H3;3-5,7,9-11H,1-2H3;4-5,7-11H,1-2H3;3-5,7,9-12H,1-2H3;3-5,7,9-12H,1-2H3;2*1H.

What are the key properties of 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride?

4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride has a molecular weight of 1621.83 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(2-fluoro-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-3-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-fluoro-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]benzonitrile;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;N-methyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-2-ylpyridin-2-amine;dichloride is sourced from PubChem (CID 158215874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).