(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C20H19IN2OS — CID 155510810

IUPAC(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)c(/C=C1\Sc3ccccc3N1C)cc[n+]2C.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-13-15(23-3)8-9-17(16)21)12-20-22(2)18-6-4-5-7-19(18)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyJBSFCKBDUOUHQZ-UHFFFAOYSA-M
MW462.36 g/mol
LogP1.22
Rot. Bonds2

About (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155510810) has the molecular formula C20H19IN2OS and a molecular weight of 462.36 g/mol. Its IUPAC name is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155510810
Molecular FormulaC20H19IN2OS
Molecular Weight462.36 g/mol
Exact Mass462.03
IUPAC Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1ccc2c(c1)c(/C=C1\Sc3ccccc3N1C)cc[n+]2C.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-13-15(23-3)8-9-17(16)21)12-20-22(2)18-6-4-5-7-19(18)24-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyJBSFCKBDUOUHQZ-UHFFFAOYSA-M
XLogP1.22
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 51.22
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide with MolForge

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Related Compounds

1-((5-methoxy-1H-indol-3-yl)methyl)-4-(4-(methylthio)phenyl)piperidin-4-ol
CID 11646648
1-Benzyl-6-methoxy-4-methylquinolinium chloride
CID 2834440
MS-245
CID 6918542
6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
[2-(5-Methoxy-1-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44263956
Quinolinium, 1-ethyl-2-(ethylthio)-6-methoxy-, iodide (1:1)
CID 114298
1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10760342
17-Methoxy-11,21-dimethyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15(20),16,18-heptaene
CID 16665071
1H-Indole, 5-methoxy-3-(1-methyl-3-pyrrolidinyl)-1-(phenylsulfonyl)-
CID 56673520
1-(methoxymethyl)-3-(4-methylbenzenesulfonyl)-5-(prop-2-en-1-yloxy)-1H-indole
CID 2324910
9-Methoxy-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 97260

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155510810) is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is COc1ccc2c(c1)c(/C=C1\Sc3ccccc3N1C)cc[n+]2C.[I-].
What is the InChIKey of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is JBSFCKBDUOUHQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2OS.HI/c1-21-11-10-14(16-13-15(23-3)8-9-17(16)21)12-20-22(2)18-6-4-5-7-19(18)24-20;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 462.36 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).