2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole

C26H25N2OS+ — CID 171037376

IUPAC2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole
SMILESCOc1ccc(-c2ccc3c(c2)c(CC2Sc4ccccc4N2C)cc[n+]3C)cc1
InChIInChI=1S/C26H25N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16,26H,17H2,1-3H3/q+1
InChIKeyAZKWRHPJSWVBEC-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.45
Rot. Bonds4

About 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole

2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole (PubChem CID 171037376) has the molecular formula C26H25N2OS+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole
PubChem CID171037376
Molecular FormulaC26H25N2OS+
Molecular Weight413.57 g/mol
Exact Mass413.17
IUPAC Name2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole
SMILESCOc1ccc(-c2ccc3c(c2)c(CC2Sc4ccccc4N2C)cc[n+]3C)cc1
InChIInChI=1S/C26H25N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16,26H,17H2,1-3H3/q+1
InChIKeyAZKWRHPJSWVBEC-UHFFFAOYSA-N
XLogP5.45
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-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

1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10760342
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10575787
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine
CID 15190384
2-(3,5-Dimethoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-methyl-3-thiophen-2-ylindole
CID 44142639
N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-1-amine
CID 44358383
5-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-methyl-3-phenylsulfanylindole
CID 53301436
1-(5-Cyclohexylpentyl)-3-[(2-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697302
1-(5-Cyclohexylpentyl)-3-[(3-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697304
1-(5-Cyclohexylpentyl)-3-(4-methoxyphenyl)sulfanylquinolin-1-ium iodide
CID 73346568
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole (CID 171037376) is 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole is COc1ccc(-c2ccc3c(c2)c(CC2Sc4ccccc4N2C)cc[n+]3C)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole?
The InChIKey is AZKWRHPJSWVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2OS/c1-27-15-14-20(17-26-28(2)24-6-4-5-7-25(24)30-26)22-16-19(10-13-23(22)27)18-8-11-21(29-3)12-9-18/h4-16,26H,17H2,1-3H3/q+1.
What are the key properties of 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole?
2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole has a molecular weight of 413.57 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)-1-methylquinolin-1-ium-4-yl]methyl]-3-methyl-2H-1,3-benzothiazole is sourced from PubChem (CID 171037376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).