5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

C29H32F3N2S+ — CID 156665308

IUPAC5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCc1c(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C29H32F3N2S/c1-18-20-10-8-9-11-21(20)23(27(2,3)4)15-22(18)24-14-19(12-13-34(24)7)25-17-33-26(35-25)16-28(5,6)29(30,31)32/h8-15,17H,16H2,1-7H3/q+1
InChIKeyJUZQZORKJVYPBJ-UHFFFAOYSA-N
MW497.65 g/mol
LogP8.19
Rot. Bonds4

About 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 156665308) has the molecular formula C29H32F3N2S+ and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
PubChem CID156665308
Molecular FormulaC29H32F3N2S+
Molecular Weight497.65 g/mol
Exact Mass497.22
IUPAC Name5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCc1c(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C29H32F3N2S/c1-18-20-10-8-9-11-21(20)23(27(2,3)4)15-22(18)24-14-19(12-13-34(24)7)25-17-33-26(35-25)16-28(5,6)29(30,31)32/h8-15,17H,16H2,1-7H3/q+1
InChIKeyJUZQZORKJVYPBJ-UHFFFAOYSA-N
XLogP8.19
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridine
CID 11277481
2-Ethyl-5-(2-fluoro-4-pyridyl)-4-(3-methylphenyl)-1,3-thiazole
CID 9900885
4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-2-methyl-pyridine
CID 11551077
(S)-N1-(2-(isoquinolin-6-yl)thiazol-5-yl)-3-(4-(trifluoromethyl)phenyl)propane-1,2-diamine
CID 46880292
4-[4-(4-Fluoro-phenyl)-2-(1-methyl-piperidin-4-yl)-thiazol-5-yl]-pyridine
CID 44399544
2-(2-Propyl-4-pyridyl)-4-[3-(trifluoromethyl)phenyl]thiazole
CID 118709517
2-(2-Propyl-4-pyridyl)-4-[2-(trifluoromethyl)phenyl]thiazole
CID 118709518
3-[4-(2,5-Dimethylphenyl)-1,3-thiazol-2-yl]pyridine
CID 849787
4-[2-[6-(2,3-Dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662261
2-Methyl-4-[2-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]ethynyl]-1,3-thiazole
CID 16662264
4-[2-[6-(2,6-Dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16663141
4-[2-[6-(2,5-Dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16663205

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The IUPAC name of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (CID 156665308) is 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.
What is the SMILES notation for 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The canonical SMILES for 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is Cc1c(-c2cc(-c3cnc(CC(C)(C)C(F)(F)F)s3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The InChIKey is JUZQZORKJVYPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N2S/c1-18-20-10-8-9-11-21(20)23(27(2,3)4)15-22(18)24-14-19(12-13-34(24)7)25-17-33-26(35-25)16-28(5,6)29(30,31)32/h8-15,17H,16H2,1-7H3/q+1.
What are the key properties of 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 497.65 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylpyridin-1-ium-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 156665308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).