2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole

C23H21N2S2+ — CID 3149296

IUPAC2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21
InChIInChI=1S/C23H21N2S2/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3/h5-14H,4H2,1-3H3/q+1
InChIKeyOBJILAFKLPTBRK-UHFFFAOYSA-N
MW389.57 g/mol
LogP6.12
Rot. Bonds2

About 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole

2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole (PubChem CID 3149296) has the molecular formula C23H21N2S2+ and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
PubChem CID3149296
Molecular FormulaC23H21N2S2+
Molecular Weight389.57 g/mol
Exact Mass389.11
IUPAC Name2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21
InChIInChI=1S/C23H21N2S2/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3/h5-14H,4H2,1-3H3/q+1
InChIKeyOBJILAFKLPTBRK-UHFFFAOYSA-N
XLogP6.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 56.12
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-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
CID 3149295
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2Z)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 177449935
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58601270
(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 46500803
(2Z)-5-chloro-3-ethyl-6-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134118902
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(2Z)-5-methoxy-2-[(6-methyl-1-propylquinolin-1-ium-2-yl)methylidene]-3-propyl-1,3-benzothiazole
CID 46499575
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458

Frequently Asked Questions

What is the IUPAC name of 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole (CID 3149296) is 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole is CCN1C(=Cc2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.
What is the InChIKey of 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole?
The InChIKey is OBJILAFKLPTBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2S2/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3/h5-14H,4H2,1-3H3/q+1.
What are the key properties of 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole?
2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole has a molecular weight of 389.57 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 3149296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).