4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)

C95H66ClF13N10O9S5 — CID 159010542

About 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)

4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate) (PubChem CID 159010542) has the molecular formula C95H66ClF13N10O9S5 and a molecular weight of 1934.40 g/mol. Its IUPAC name is 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)
• PubChem CID: 159010542
• Molecular Formula: C95H66ClF13N10O9S5
• Molecular Weight: 1934.40 g/mol
• Exact Mass: 1932.31
• IUPAC Name: 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)
• SMILES: COc1c(F)cc(F)cc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.COc1cc(F)ccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.COc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1nc(C#Cc2ccc(-c3ccc(F)cc3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3ccccc3Cl)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H12F2N2OS.C18H13FN2OS.C18H13FN2S.C18H14N2OS.C17H11ClN2S.3C2HF3O2/c1-11-22-14(10-24-11)5-3-12-4-6-17(21-9-12)15-7-13(19)8-16(20)18(15)23-2;1-12-21-15(11-23-12)6-3-13-4-8-17(20-10-13)16-7-5-14(19)9-18(16)22-2;1-12-9-15(19)5-7-17(12)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16;1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2;1-12-20-14(11-21-12)8-6-13-7-9-17(19-10-13)15-4-2-3-5-16(15)18;3*3-2(4,5)1(6)7/h4,6-10H,1-2H3;4-5,7-11H,1-2H3;4-5,7-11H,1-2H3;3-6,8,10-12H,1-2H3;2-5,7,9-11H,1H3;3*(H,6,7)
• InChIKey: REMZJQPNYQTFIG-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 280.73 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.40
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)?

The IUPAC name of 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate) (CID 159010542) is 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate) is COc1c(F)cc(F)cc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.COc1cc(F)ccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.COc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1nc(C#Cc2ccc(-c3ccc(F)cc3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3ccccc3Cl)nc2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)?

The InChIKey is REMZJQPNYQTFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2OS.C18H13FN2OS.C18H13FN2S.C18H14N2OS.C17H11ClN2S.3C2HF3O2/c1-11-22-14(10-24-11)5-3-12-4-6-17(21-9-12)15-7-13(19)8-16(20)18(15)23-2;1-12-21-15(11-23-12)6-3-13-4-8-17(20-10-13)16-7-5-14(19)9-18(16)22-2;1-12-9-15(19)5-7-17(12)18-8-4-14(10-20-18)3-6-16-11-22-13(2)21-16;1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2;1-12-20-14(11-21-12)8-6-13-7-9-17(19-10-13)15-4-2-3-5-16(15)18;3*3-2(4,5)1(6)7/h4,6-10H,1-2H3;4-5,7-11H,1-2H3;4-5,7-11H,1-2H3;3-6,8,10-12H,1-2H3;2-5,7,9-11H,1H3;3*(H,6,7).

What are the key properties of 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate)?

4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate) has a molecular weight of 1934.40 g/mol, XLogP of 17.26, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(2-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,5-difluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159010542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).