(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole

C20H19N2OS+ — CID 155530105

IUPAC(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1
InChIInChI=1S/C20H19N2OS/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20/h4-13H,1-3H3/q+1
InChIKeyXSDOTJCKJREAAC-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.21
Rot. Bonds2

About (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole

(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 155530105) has the molecular formula C20H19N2OS+ and a molecular weight of 335.45 g/mol. Its IUPAC name is (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID155530105
Molecular FormulaC20H19N2OS+
Molecular Weight335.45 g/mol
Exact Mass335.12
IUPAC Name(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1
InChIInChI=1S/C20H19N2OS/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20/h4-13H,1-3H3/q+1
InChIKeyXSDOTJCKJREAAC-UHFFFAOYSA-N
XLogP4.21
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 155530105) is (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is COc1ccc2c(/C=C3\Sc4ccccc4N3C)cc[n+](C)c2c1.
What is the InChIKey of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is XSDOTJCKJREAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2OS/c1-21-11-10-14(16-9-8-15(23-3)13-18(16)21)12-20-22(2)17-6-4-5-7-19(17)24-20/h4-13H,1-3H3/q+1.
What are the key properties of (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole?
(2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 335.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 155530105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).