4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride
C90H74Cl3F3N12OS6 — CID 158898762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride
SMILESC=Cc1cncc(C#Cc2csc(C)n2)c1.Cc1[nH+]c(C#Cc2c[nH+]cc(C3CC3)c2)cs1.Cc1[nH+]c(C#Cc2ccc(Oc3ccccc3)nc2)cs1.Cc1cncc(C#Cc2csc(C)n2)c1.Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C18H11F3N2S.C17H12N2OS.C16H16N2S.C14H12N2S.C13H10N2S.C12H10N2S.3ClH/c1-12-23-16(11-24-12)7-5-13-6-8-17(22-10-13)14-3-2-4-15(9-14)18(19,20)21;1-13-19-15(12-21-13)9-7-14-8-10-17(18-11-14)20-16-5-3-2-4-6-16;1-12-18-15(11-19-12)8-6-13-7-9-16(17-10-13)14-4-2-3-5-14;1-10-16-14(9-17-10)5-2-11-6-13(8-15-7-11)12-3-4-12;1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13;1-9-5-11(7-13-6-9)3-4-12-8-15-10(2)14-12;;;/h2-4,6,8-11H,1H3;2-6,8,10-12H,1H3;7,9-11,14H,2-5H2,1H3;6-9,12H,3-4H2,1H3;3,6-9H,1H2,2H3;5-8H,1-2H3;3*1H
InChIKeyOLICDROSIUICPK-UHFFFAOYSA-N
MW1695.42 g/mol
LogP10.71
Rot. Bonds6
About 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride
4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride (PubChem CID 158898762) has the molecular formula C90H74Cl3F3N12OS6 and a molecular weight of 1695.42 g/mol. Its IUPAC name is 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride.
Molecular Properties
| Compound Name | 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride |
|---|---|
| PubChem CID | 158898762 |
| Molecular Formula | C90H74Cl3F3N12OS6 |
| Molecular Weight | 1695.42 g/mol |
| Exact Mass | 1692.35 |
| IUPAC Name | 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride |
| SMILES | C=Cc1cncc(C#Cc2csc(C)n2)c1.Cc1[nH+]c(C#Cc2c[nH+]cc(C3CC3)c2)cs1.Cc1[nH+]c(C#Cc2ccc(Oc3ccccc3)nc2)cs1.Cc1cncc(C#Cc2csc(C)n2)c1.Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.[Cl-].[Cl-].[Cl-] |
| InChI | InChI=1S/C18H11F3N2S.C17H12N2OS.C16H16N2S.C14H12N2S.C13H10N2S.C12H10N2S.3ClH/c1-12-23-16(11-24-12)7-5-13-6-8-17(22-10-13)14-3-2-4-15(9-14)18(19,20)21;1-13-19-15(12-21-13)9-7-14-8-10-17(18-11-14)20-16-5-3-2-4-6-16;1-12-18-15(11-19-12)8-6-13-7-9-16(17-10-13)14-4-2-3-5-14;1-10-16-14(9-17-10)5-2-11-6-13(8-15-7-11)12-3-4-12;1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13;1-9-5-11(7-13-6-9)3-4-12-8-15-10(2)14-12;;;/h2-4,6,8-11H,1H3;2-6,8,10-12H,1H3;7,9-11,14H,2-5H2,1H3;6-9,12H,3-4H2,1H3;3,6-9H,1H2,2H3;5-8H,1-2H3;3*1H |
| InChIKey | OLICDROSIUICPK-UHFFFAOYSA-N |
| XLogP | 10.71 |
| TPSA | 167.66 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1695.42 |
| LogP ≤ 5 | 10.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?
The IUPAC name of 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride (CID 158898762) is 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride.
What is the SMILES notation for 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?
The canonical SMILES for 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride is C=Cc1cncc(C#Cc2csc(C)n2)c1.Cc1[nH+]c(C#Cc2c[nH+]cc(C3CC3)c2)cs1.Cc1[nH+]c(C#Cc2ccc(Oc3ccccc3)nc2)cs1.Cc1cncc(C#Cc2csc(C)n2)c1.Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?
The InChIKey is OLICDROSIUICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2S.C17H12N2OS.C16H16N2S.C14H12N2S.C13H10N2S.C12H10N2S.3ClH/c1-12-23-16(11-24-12)7-5-13-6-8-17(22-10-13)14-3-2-4-15(9-14)18(19,20)21;1-13-19-15(12-21-13)9-7-14-8-10-17(18-11-14)20-16-5-3-2-4-6-16;1-12-18-15(11-19-12)8-6-13-7-9-16(17-10-13)14-4-2-3-5-14;1-10-16-14(9-17-10)5-2-11-6-13(8-15-7-11)12-3-4-12;1-3-11-6-12(8-14-7-11)4-5-13-9-16-10(2)15-13;1-9-5-11(7-13-6-9)3-4-12-8-15-10(2)14-12;;;/h2-4,6,8-11H,1H3;2-6,8,10-12H,1H3;7,9-11,14H,2-5H2,1H3;6-9,12H,3-4H2,1H3;3,6-9H,1H2,2H3;5-8H,1-2H3;3*1H.
What are the key properties of 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?
4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride has a molecular weight of 1695.42 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-(5-ethenyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole;2-methyl-4-[2-(6-phenoxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride is sourced from PubChem (CID 158898762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158898762 — identifiers, structure, computed properties (public domain)
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