(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

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

Launch Full Analysis

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).