(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole

C21H20ClN2OS+ — CID 134100980

IUPAC(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3ccc(Cl)cc3[n+]1C)N2C
InChIInChI=1S/C21H20ClN2OS/c1-4-25-17-9-10-18-20(13-17)26-21(24(18)3)12-16-8-6-14-5-7-15(22)11-19(14)23(16)2/h5-13H,4H2,1-3H3/q+1
InChIKeyKWXATBZGRLPLBQ-UHFFFAOYSA-N
MW383.92 g/mol
LogP5.26
Rot. Bonds3

About (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole

(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole (PubChem CID 134100980) has the molecular formula C21H20ClN2OS+ and a molecular weight of 383.92 g/mol. Its IUPAC name is (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
PubChem CID134100980
Molecular FormulaC21H20ClN2OS+
Molecular Weight383.92 g/mol
Exact Mass383.10
IUPAC Name(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole
SMILESCCOc1ccc2c(c1)S/C(=C\c1ccc3ccc(Cl)cc3[n+]1C)N2C
InChIInChI=1S/C21H20ClN2OS/c1-4-25-17-9-10-18-20(13-17)26-21(24(18)3)12-16-8-6-14-5-7-15(22)11-19(14)23(16)2/h5-13H,4H2,1-3H3/q+1
InChIKeyKWXATBZGRLPLBQ-UHFFFAOYSA-N
XLogP5.26
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole 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)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
2-[(Z)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)methyl]-6-ethoxy-3-methyl-1,3-benzothiazol-3-ium
CID 134101031
(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)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
(1Z)-1-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-N-[(E)-(4-methoxyphenyl)methylideneamino]methanamine
CID 45147049
(2Z)-2-[(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole iodide
CID 134101034
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole (CID 134100980) is (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole is CCOc1ccc2c(c1)S/C(=C\c1ccc3ccc(Cl)cc3[n+]1C)N2C.
What is the InChIKey of (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole?
The InChIKey is KWXATBZGRLPLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN2OS/c1-4-25-17-9-10-18-20(13-17)26-21(24(18)3)12-16-8-6-14-5-7-15(22)11-19(14)23(16)2/h5-13H,4H2,1-3H3/q+1.
What are the key properties of (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole?
(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole has a molecular weight of 383.92 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(7-chloro-1-methylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 134100980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).