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

C19H16ClN2S+ — CID 134094351

IUPAC(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2ccc3ccccc3[n+]2C)Sc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClN2S/c1-21-15(9-7-13-5-3-4-6-16(13)21)12-19-22(2)17-10-8-14(20)11-18(17)23-19/h3-12H,1-2H3/q+1
InChIKeyGIQZUXRWLBJHRV-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.86
Rot. Bonds1

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

(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 134094351) has the molecular formula C19H16ClN2S+ and a molecular weight of 339.87 g/mol. Its IUPAC name is (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID134094351
Molecular FormulaC19H16ClN2S+
Molecular Weight339.87 g/mol
Exact Mass339.07
IUPAC Name(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2ccc3ccccc3[n+]2C)Sc2cc(Cl)ccc21
InChIInChI=1S/C19H16ClN2S/c1-21-15(9-7-13-5-3-4-6-16(13)21)12-19-22(2)17-10-8-14(20)11-18(17)23-19/h3-12H,1-2H3/q+1
InChIKeyGIQZUXRWLBJHRV-UHFFFAOYSA-N
XLogP4.86
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(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-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(2Z)-6-ethoxy-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole;methyl sulfate
CID 134100975
(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
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2Z)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-methyl-6-phenyl-1,3-benzothiazole
CID 134116067
(4Z)-4-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 177456264
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]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
(2Z)-5-chloro-3-methyl-2-[(1-methyl-4-naphthalen-1-ylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 177485663

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 134094351) is (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CN1/C(=C/c2ccc3ccccc3[n+]2C)Sc2cc(Cl)ccc21.
What is the InChIKey of (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is GIQZUXRWLBJHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN2S/c1-21-15(9-7-13-5-3-4-6-16(13)21)12-19-22(2)17-10-8-14(20)11-18(17)23-19/h3-12H,1-2H3/q+1.
What are the key properties of (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 339.87 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 134094351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).