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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride

C73H59Cl2F3N12O3S5 — CID 160600712

About 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride

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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride (PubChem CID 160600712) has the molecular formula C73H59Cl2F3N12O3S5 and a molecular weight of 1440.59 g/mol. Its IUPAC name is 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride.

Molecular Properties

• Compound Name: 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride
• PubChem CID: 160600712
• Molecular Formula: C73H59Cl2F3N12O3S5
• Molecular Weight: 1440.59 g/mol
• Exact Mass: 1438.28
• IUPAC Name: 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride
• SMILES: COc1ccc(C#N)cc1-c1ncc(C#Cc2csc(C)n2)c[nH+]1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-]
• InChI: InChI=1S/C19H13N3S.C19H16N2S.C18H12N4OS.C15H15N3S2.C2HF3O2.2ClH/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;1-12-22-15(11-24-12)5-3-14-9-20-18(21-10-14)16-7-13(8-19)4-6-17(16)23-2;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;3-2(4,5)1(6)7;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;4,6-7,9-11H,1-2H3;3,5,10-11H,6-9H2,1H3;(H,6,7);2*1H
• InChIKey: BYVBWFXBVHJJCV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 201.08 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.59
LogP ≤ 5	6.27
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-(2,5-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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride?

The IUPAC name of 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride (CID 160600712) is 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride.

What is the SMILES notation for 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride?

The canonical SMILES for 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride is COc1ccc(C#N)cc1-c1ncc(C#Cc2csc(C)n2)c[nH+]1.Cc1ccc(C)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-n3ccc4ccccc43)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCSCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.[Cl-].[Cl-].

What is the InChIKey of 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride?

The InChIKey is BYVBWFXBVHJJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S.C19H16N2S.C18H12N4OS.C15H15N3S2.C2HF3O2.2ClH/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;1-12-22-15(11-24-12)5-3-14-9-20-18(21-10-14)16-7-13(8-19)4-6-17(16)23-2;1-12-17-14(11-20-12)4-2-13-3-5-15(16-10-13)18-6-8-19-9-7-18;3-2(4,5)1(6)7;;/h2-5,7,9-13H,1H3;4-5,7,9-12H,1-3H3;4,6-7,9-11H,1-2H3;3,5,10-11H,6-9H2,1H3;(H,6,7);2*1H.

What are the key properties of 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride?

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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride has a molecular weight of 1440.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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;4-methoxy-3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-1-ium-2-yl]benzonitrile;4-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]thiomorpholine;2,2,2-trifluoroacetate;dichloride is sourced from PubChem (CID 160600712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).