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-benzothiazole

C33H34F3N2S+ — CID 156665295

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-benzothiazole
SMILESCc1c(-c2cc(-c3ccc4sc(CC(C)(C)C(F)(F)F)nc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2S/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-17-22(14-15-38(28)7)21-12-13-29-27(16-21)37-30(39-29)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/q+1
InChIKeyLTXXLGCCCKIKRT-UHFFFAOYSA-N
MW547.71 g/mol
LogP9.34
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-benzothiazole

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-benzothiazole (PubChem CID 156665295) has the molecular formula C33H34F3N2S+ and a molecular weight of 547.71 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-benzothiazole.

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-benzothiazole
PubChem CID156665295
Molecular FormulaC33H34F3N2S+
Molecular Weight547.71 g/mol
Exact Mass547.24
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-benzothiazole
SMILESCc1c(-c2cc(-c3ccc4sc(CC(C)(C)C(F)(F)F)nc4c3)cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H34F3N2S/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-17-22(14-15-38(28)7)21-12-13-29-27(16-21)37-30(39-29)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/q+1
InChIKeyLTXXLGCCCKIKRT-UHFFFAOYSA-N
XLogP9.34
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[2-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]aniline
CID 830246
2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride
CID 10477958
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57399430
2-[4-(Pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
CID 2774331
2-[4-(1-Ethylpyridin-1-ium-4-yl)phenyl]-1,3-benzothiazole bromide
CID 164614172
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline
CID 73351198
3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline
CID 73355725
5,6-Dimethyl-2-[(E)-2-(Pyridin-3-Yl)ethenyl]-1,3-Benzothiazole
CID 17543402
2-(Pyridin-3-yl)-4-(2-methylbenzo[d]thiazol-5-yl)benzonitrile
CID 46888087
2-(5-Methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164613356
2-(5,8-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164616310

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-benzothiazole?
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-benzothiazole (CID 156665295) 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-benzothiazole.
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-benzothiazole?
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-benzothiazole is Cc1c(-c2cc(-c3ccc4sc(CC(C)(C)C(F)(F)F)nc4c3)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-benzothiazole?
The InChIKey is LTXXLGCCCKIKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N2S/c1-20-23-10-8-9-11-24(23)26(31(2,3)4)18-25(20)28-17-22(14-15-38(28)7)21-12-13-29-27(16-21)37-30(39-29)19-32(5,6)33(34,35)36/h8-18H,19H2,1-7H3/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-benzothiazole?
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-benzothiazole has a molecular weight of 547.71 g/mol, XLogP of 9.34, 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-benzothiazole is sourced from PubChem (CID 156665295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).