4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride
C89H68Cl4F2N10O2S5 — CID 158211180
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride
SMILESCOc1ccc(C)cc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1ccc(-c2ccc(C#Cc3csc(C)[nH+]3)c[nH+]2)cc1.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.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C19H16N2OS.C18H14N2OS.C18H14N2S.C17H11ClN2S.C17H10F2N2S.3ClH/c1-13-4-9-19(22-3)17(10-13)18-8-6-15(11-20-18)5-7-16-12-23-14(2)21-16;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;1-13-3-7-16(8-4-13)18-10-6-15(11-19-18)5-9-17-12-21-14(2)20-17;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;;;/h4,6,8-12H,1-3H3;2-5,7,9-10,12,21H,11H2,1H3;3-4,6-8,10-12H,1-2H3;2-4,7-11H,1H3;3-4,6-10H,1H3;3*1H
InChIKeyGRDSRYYWNYWHNC-UHFFFAOYSA-N
MW1649.73 g/mol
LogP9.89
Rot. Bonds7
About 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride
4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride (PubChem CID 158211180) has the molecular formula C89H68Cl4F2N10O2S5 and a molecular weight of 1649.73 g/mol. Its IUPAC name is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride.
Molecular Properties
| Compound Name | 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride |
|---|---|
| PubChem CID | 158211180 |
| Molecular Formula | C89H68Cl4F2N10O2S5 |
| Molecular Weight | 1649.73 g/mol |
| Exact Mass | 1646.29 |
| IUPAC Name | 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride |
| SMILES | COc1ccc(C)cc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1ccc(-c2ccc(C#Cc3csc(C)[nH+]3)c[nH+]2)cc1.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.[Cl-].[Cl-].[Cl-] |
| InChI | InChI=1S/C19H16N2OS.C18H14N2OS.C18H14N2S.C17H11ClN2S.C17H10F2N2S.3ClH/c1-13-4-9-19(22-3)17(10-13)18-8-6-15(11-20-18)5-7-16-12-23-14(2)21-16;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;1-13-3-7-16(8-4-13)18-10-6-15(11-19-18)5-9-17-12-21-14(2)20-17;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;;;/h4,6,8-12H,1-3H3;2-5,7,9-10,12,21H,11H2,1H3;3-4,6-8,10-12H,1-2H3;2-4,7-11H,1H3;3-4,6-10H,1H3;3*1H |
| InChIKey | GRDSRYYWNYWHNC-UHFFFAOYSA-N |
| XLogP | 9.89 |
| TPSA | 162.11 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1649.73 |
| LogP ≤ 5 | 9.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
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;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride?
The IUPAC name of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride (CID 158211180) is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride.
What is the SMILES notation for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride?
The canonical SMILES for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride is COc1ccc(C)cc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1ccc(-c2ccc(C#Cc3csc(C)[nH+]3)c[nH+]2)cc1.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.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride?
The InChIKey is GRDSRYYWNYWHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS.C18H14N2OS.C18H14N2S.C17H11ClN2S.C17H10F2N2S.3ClH/c1-13-4-9-19(22-3)17(10-13)18-8-6-15(11-20-18)5-7-16-12-23-14(2)21-16;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;1-13-3-7-16(8-4-13)18-10-6-15(11-19-18)5-9-17-12-21-14(2)20-17;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;;;/h4,6,8-12H,1-3H3;2-5,7,9-10,12,21H,11H2,1H3;3-4,6-8,10-12H,1-2H3;2-4,7-11H,1H3;3-4,6-10H,1H3;3*1H.
What are the key properties of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride?
4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride has a molecular weight of 1649.73 g/mol, XLogP of 9.89, 7 rotatable bonds, 1 hydrogen bond donors, and 14 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;4-[2-[6-(3,4-difluorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(4-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazol-3-ium;[2-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-yl]phenyl]methanol;trichloride is sourced from PubChem (CID 158211180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158211180 — identifiers, structure, computed properties (public domain)
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