(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C20H19IN2OS — CID 155515850

IUPAC(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-12-11-14(15-7-6-9-17(23-3)20(15)21)13-19-22(2)16-8-4-5-10-18(16)24-19;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyUFFNHNBYSIDVMW-UHFFFAOYSA-M
MW462.36 g/mol
LogP1.22
Rot. Bonds2

About (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 155515850) has the molecular formula C20H19IN2OS and a molecular weight of 462.36 g/mol. Its IUPAC name is (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID155515850
Molecular FormulaC20H19IN2OS
Molecular Weight462.36 g/mol
Exact Mass462.03
IUPAC Name(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12.[I-]
InChIInChI=1S/C20H19N2OS.HI/c1-21-12-11-14(15-7-6-9-17(23-3)20(15)21)13-19-22(2)16-8-4-5-10-18(16)24-19;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyUFFNHNBYSIDVMW-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': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 155515850) is (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is COc1cccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c12.[I-].
What is the InChIKey of (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is UFFNHNBYSIDVMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2OS.HI/c1-21-12-11-14(15-7-6-9-17(23-3)20(15)21)13-19-22(2)16-8-4-5-10-18(16)24-19;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(8-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-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 155515850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).