4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride — IUPAC name, SMILES, InChIKey & properties

Name: 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-2,3-dihydro-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-thiazole;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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride (PubChem CID 157170000) has the molecular formula C90H75Cl3F3N12OS6- and a molecular weight of 1696.43 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-2,3-dihydro-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-thiazole;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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride
PubChem CID	157170000
Molecular Formula	C90H75Cl3F3N12OS6-
Molecular Weight	1696.43 g/mol
Exact Mass	1693.35
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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride
SMILES	C=Cc1cncc(C#Cc2csc(C)n2)c1.CC1[NH2+]C(C#Cc2c[nH+]cc(C3CC3)c2)=CS1.Cc1cncc(C#Cc2csc(C)n2)c1.Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.Cc1nc(C#Cc2ccc(Oc3ccccc3)nc2)cs1.[Cl-].[Cl-].[Cl-]
InChI	InChI=1S/C18H11F3N2S.C17H12N2OS.C16H16N2S.C14H14N2S.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;6-10,12,16H,3-4H2,1H3;3,6-9H,1H2,2H3;5-8H,1-2H3;3*1H/p-1
InChIKey	HJHWJJRNNMOJTF-UHFFFAOYSA-M
XLogP	10.56
TPSA	168.88 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	6
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1696.43
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride with MolForge

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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-2,3-dihydro-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-thiazole;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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride (CID 157170000) is 4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-(5-cyclopropylpyridin-1-ium-3-yl)ethynyl]-2-methyl-2,3-dihydro-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-thiazole;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-2,3-dihydro-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-thiazole;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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride is C=Cc1cncc(C#Cc2csc(C)n2)c1.CC1[NH2+]C(C#Cc2c[nH+]cc(C3CC3)c2)=CS1.Cc1cncc(C#Cc2csc(C)n2)c1.Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.Cc1nc(C#Cc2ccc(Oc3ccccc3)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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?

The InChIKey is HJHWJJRNNMOJTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11F3N2S.C17H12N2OS.C16H16N2S.C14H14N2S.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;6-10,12,16H,3-4H2,1H3;3,6-9H,1H2,2H3;5-8H,1-2H3;3*1H/p-1.

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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride?

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-2,3-dihydro-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-thiazole;2-methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]ethynyl]-1,3-thiazole;trichloride is sourced from PubChem (CID 157170000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).