4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride

C102H79Cl5F6N15O3S6+ — CID 158101596

About 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride

4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride (PubChem CID 158101596) has the molecular formula C102H79Cl5F6N15O3S6+ and a molecular weight of 2046.51 g/mol. Its IUPAC name is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride.

Molecular Properties

• Compound Name: 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride
• PubChem CID: 158101596
• Molecular Formula: C102H79Cl5F6N15O3S6+
• Molecular Weight: 2046.51 g/mol
• Exact Mass: 2042.32
• IUPAC Name: 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride
• SMILES: Cc1[nH+]c(C#Cc2ccc(-c3ccc(F)cc3)[nH+]c2)cs1.Cc1[nH+]c(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3ccccc3CO)[nH+]c2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C18H14N2OS.C17H11ClN2S.C17H10F2N2S.C17H11FN2S.C16H12N4S.C15H15N3S.C2HF3O2.4ClH/c1-13-20-16(12-22-13)8-6-14-7-9-18(19-10-14)17-5-3-2-4-15(17)11-21;1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14;1-11-21-14(10-22-11)5-2-12-3-7-17(20-9-12)13-4-6-15(18)16(19)8-13;1-12-20-16(11-21-12)8-2-13-3-9-17(19-10-13)14-4-6-15(18)7-5-14;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;3-2(4,5)1(6)7;;;;/h2-5,7,9-10,12,21H,11H2,1H3;2-4,7-11H,1H3;3-4,6-10H,1H3;3-7,9-11H,1H3;2-3,6-11,20H,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);(H,6,7);4*1H/p+1
• InChIKey: LMXPNJNVELNOPY-UHFFFAOYSA-O
• XLogP: 6.64
• TPSA: 259.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.51
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride?

The IUPAC name of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride (CID 158101596) is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride.

What is the SMILES notation for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride?

The canonical SMILES for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride is Cc1[nH+]c(C#Cc2ccc(-c3ccc(F)cc3)[nH+]c2)cs1.Cc1[nH+]c(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3ccccc3CO)[nH+]c2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride?

The InChIKey is LMXPNJNVELNOPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2OS.C17H11ClN2S.C17H10F2N2S.C17H11FN2S.C16H12N4S.C15H15N3S.C2HF3O2.4ClH/c1-13-20-16(12-22-13)8-6-14-7-9-18(19-10-14)17-5-3-2-4-15(17)11-21;1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14;1-11-21-14(10-22-11)5-2-12-3-7-17(20-9-12)13-4-6-15(18)16(19)8-13;1-12-20-16(11-21-12)8-2-13-3-9-17(19-10-13)14-4-6-15(18)7-5-14;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;3-2(4,5)1(6)7;;;;/h2-5,7,9-10,12,21H,11H2,1H3;2-4,7-11H,1H3;3-4,6-10H,1H3;3-7,9-11H,1H3;2-3,6-11,20H,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);(H,6,7);4*1H/p+1.

What are the key properties of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride?

4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride has a molecular weight of 2046.51 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluorophenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]-N-pyridin-3-ylpyridin-3-amine;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;2,2,2-trifluoroacetate;tetrachloride is sourced from PubChem (CID 158101596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).