2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole

C18H15N2S+ — CID 134086750

IUPAC2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole
SMILESCc1ccc2c(ccc[n+]2Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H15N2S/c1-13-8-9-16-14(11-13)5-4-10-20(16)12-18-19-15-6-2-3-7-17(15)21-18/h2-11H,12H2,1H3/q+1
InChIKeyJKXLKJSRXXPNQX-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.09
Rot. Bonds2

About 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole

2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole (PubChem CID 134086750) has the molecular formula C18H15N2S+ and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole
PubChem CID134086750
Molecular FormulaC18H15N2S+
Molecular Weight291.40 g/mol
Exact Mass291.10
IUPAC Name2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole
SMILESCc1ccc2c(ccc[n+]2Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H15N2S/c1-13-8-9-16-14(11-13)5-4-10-20(16)12-18-19-15-6-2-3-7-17(15)21-18/h2-11H,12H2,1H3/q+1
InChIKeyJKXLKJSRXXPNQX-UHFFFAOYSA-N
XLogP4.09
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(isoquinolin-2-ium-2-ylmethyl)-1,3-benzothiazole iodide
CID 134086747
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine
CID 60669491
[2-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105325082
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-methylaniline
CID 82757804
1-(2-amino-5-methylphenyl)-2-(1,3-benzothiazol-2-yl)ethanone
CID 116581404
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
2-ethyl-1,3-benzothiazole
CID 123878265
N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxy-5-methylphenyl)methanamine
CID 43407746
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole (CID 134086750) is 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole is Cc1ccc2c(ccc[n+]2Cc2nc3ccccc3s2)c1.
What is the InChIKey of 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is JKXLKJSRXXPNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2S/c1-13-8-9-16-14(11-13)5-4-10-20(16)12-18-19-15-6-2-3-7-17(15)21-18/h2-11H,12H2,1H3/q+1.
What are the key properties of 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole?
2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 291.40 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylquinolin-1-ium-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 134086750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).