3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole

C22H23N2OS+ — CID 54587947

IUPAC3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySYRCOBBIRUWSGQ-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.09
Rot. Bonds4

About 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole

3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (PubChem CID 54587947) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
PubChem CID54587947
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySYRCOBBIRUWSGQ-UHFFFAOYSA-N
XLogP5.09
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-{[(2-Methyl-1,3-Benzothiazol-5-Yl)oxy]methyl}quinoline
CID 73659153
1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10760342
N-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 775697
1-[4,4-bis(4-methoxyphenyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10575787
(2Z)-2-[[1-(4-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16196223
2-[(Z)-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761406
2-[(Z)-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-methylpyridinium
CID 24761408
2-{(E)-2-[4-(diethylamino)phenyl]vinyl}-1-ethyl-7-methoxyquinolinium
CID 24761551
[2-(3-Benzenesulfonyl-6-methoxy-indol-1-yl)-ethyl]-dimethyl-amine
CID 44395570
N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline iodide
CID 137658706
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155510810
(2Z)-2-[(8-methoxy-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155515850

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (CID 54587947) is 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is CCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The InChIKey is SYRCOBBIRUWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole has a molecular weight of 363.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 54587947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).