4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride

C123H101Cl4F6N19O5S8 — CID 161299990

About 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride

4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride (PubChem CID 161299990) has the molecular formula C123H101Cl4F6N19O5S8 and a molecular weight of 2437.62 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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride.

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride
• PubChem CID: 161299990
• Molecular Formula: C123H101Cl4F6N19O5S8
• Molecular Weight: 2437.62 g/mol
• Exact Mass: 2433.47
• IUPAC Name: 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride
• SMILES: Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3ccccc3CO)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C19H13N3S.C19H16N2S.C18H14N2OS.C17H11ClN2S.C16H12N4S.C15H15N3S2.C15H15N3S.2C2HF3O2.3ClH/c1-14-21-17(13-23-14)8-6-15-7-9-19(20-12-15)22-11-10-16-4-2-3-5-18(16)22;1-13-4-5-14(2)18(10-13)19-9-7-16(11-20-19)6-8-17-12-22-15(3)21-17;1-13-20-16(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;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;2*3-2(4,5)1(6)7;;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;2-5,7,9-10,12,21H,11H2,1H3;2-4,7-11H,1H3;2-3,6-11,20H,1H3;3,5,10-11H,6-9H2,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);2*(H,6,7);3*1H
• InChIKey: QZFFIUCZIARTBD-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 332.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.62
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride?

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride (CID 161299990) is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride.

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride?

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride is Cc1[nH+]c(C#Cc2cncc(Nc3cccnc3)c2)cs1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3ccccc3CO)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC3CCC3)[nH+]c2)cs1.Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride?

The InChIKey is QZFFIUCZIARTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S.C19H16N2S.C18H14N2OS.C17H11ClN2S.C16H12N4S.C15H15N3S2.C15H15N3S.2C2HF3O2.3ClH/c1-14-21-17(13-23-14)8-6-15-7-9-19(20-12-15)22-11-10-16-4-2-3-5-18(16)22;1-13-4-5-14(2)18(10-13)19-9-7-16(11-20-19)6-8-17-12-22-15(3)21-17;1-13-20-16(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;1-12-19-15(11-21-12)5-4-13-7-16(10-18-8-13)20-14-3-2-6-17-9-14;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;1-11-17-14(10-19-11)7-5-12-6-8-15(16-9-12)18-13-3-2-4-13;2*3-2(4,5)1(6)7;;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;2-5,7,9-10,12,21H,11H2,1H3;2-4,7-11H,1H3;2-3,6-11,20H,1H3;3,5,10-11H,6-9H2,1H3;6,8-10,13H,2-4H2,1H3,(H,16,18);2*(H,6,7);3*1H.

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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride?

4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;N-cyclobutyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride has a molecular weight of 2437.62 g/mol, XLogP of 12.79, 10 rotatable bonds, 3 hydrogen bond donors, and 27 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-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,5-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-(6-indol-1-ylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazole;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;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;bis(2,2,2-trifluoroacetate);trichloride is sourced from PubChem (CID 161299990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).