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

C22H24N2O5S2 — CID 134100975

IUPAC(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3ccccc3[n+]1C)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C21H21N2OS.CH4O4S/c1-4-24-17-11-12-19-20(14-17)25-21(23(19)3)13-16-10-9-15-7-5-6-8-18(15)22(16)2;1-5-6(2,3)4/h5-14H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIFAJSEZBEULLRM-UHFFFAOYSA-M
MW460.58 g/mol
LogP3.70
Rot. Bonds4

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

(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate (PubChem CID 134100975) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate.

Molecular Properties

Compound Name(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
PubChem CID134100975
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3ccccc3[n+]1C)N2C.COS(=O)(=O)[O-]
InChIInChI=1S/C21H21N2OS.CH4O4S/c1-4-24-17-11-12-19-20(14-17)25-21(23(19)3)13-16-10-9-15-7-5-6-8-18(15)22(16)2;1-5-6(2,3)4/h5-14H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIFAJSEZBEULLRM-UHFFFAOYSA-M
XLogP3.70
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.70
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'}

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Related Compounds

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
CID 134100980
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2Z)-5-chloro-3-ethyl-6-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134118902
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
2-[(2Z)-6-methoxy-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 18730335
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
7-methyl-6-[(1-methylpyridin-1-ium-2-yl)methylidene]-[1,3]dioxolo[4,5-f][1,3]benzothiazole;methyl sulfate
CID 158428537
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate?
The IUPAC name of (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate (CID 134100975) is (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate.
What is the SMILES notation for (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate?
The canonical SMILES for (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate is CCOc1ccc2c(c1)S/C(=C\c1ccc3ccccc3[n+]1C)N2C.COS(=O)(=O)[O-].
What is the InChIKey of (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate?
The InChIKey is IFAJSEZBEULLRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2OS.CH4O4S/c1-4-24-17-11-12-19-20(14-17)25-21(23(19)3)13-16-10-9-15-7-5-6-8-18(15)22(16)2;1-5-6(2,3)4/h5-14H,4H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate?
(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate has a molecular weight of 460.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate is sourced from PubChem (CID 134100975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).