(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate

C23H26N2O5S2 — CID 134100967

IUPAC(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3cc(C)ccc3[n+]1C)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C22H23N2OS.CH4O4S/c1-5-25-18-9-11-20-21(14-18)26-22(24(20)4)13-17-8-7-16-12-15(2)6-10-19(16)23(17)3;1-5-6(2,3)4/h6-14H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYNQNPLVQVAUZCN-UHFFFAOYSA-M
MW474.60 g/mol
LogP4.00
Rot. Bonds4

About (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate (PubChem CID 134100967) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate.

Molecular Properties

Compound Name(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
PubChem CID134100967
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Name(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3cc(C)ccc3[n+]1C)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C22H23N2OS.CH4O4S/c1-5-25-18-9-11-20-21(14-18)26-22(24(20)4)13-17-8-7-16-12-15(2)6-10-19(16)23(17)3;1-5-6(2,3)4/h6-14H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYNQNPLVQVAUZCN-UHFFFAOYSA-M
XLogP4.00
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
CID 134100975
(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
CID 134100980
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
CID 46499575
6-ethoxy-2-[2-(4-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
CID 4155025
2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
CID 3149296
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
CID 45147049
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
CID 158428537
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate?
The IUPAC name of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate (CID 134100967) is (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate.
What is the SMILES notation for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate?
The canonical SMILES for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate is CCOc1ccc2c(c1)S/C(=C\c1ccc3cc(C)ccc3[n+]1C)N2C.COS(=O)(=O)[O-].
What is the InChIKey of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate?
The InChIKey is YNQNPLVQVAUZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2OS.CH4O4S/c1-5-25-18-9-11-20-21(14-18)26-22(24(20)4)13-17-8-7-16-12-15(2)6-10-19(16)23(17)3;1-5-6(2,3)4/h6-14H,5H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate?
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate has a molecular weight of 474.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate is sourced from PubChem (CID 134100967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).