(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

C22H23IN2S — CID 11979294

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3ccc(C)cc3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C22H23N2S.HI/c1-4-23-18(13-12-17-11-10-16(3)14-20(17)23)15-22-24(5-2)19-8-6-7-9-21(19)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyZMOLMPITKRAWST-UHFFFAOYSA-M
MW474.41 g/mol
LogP2.39
Rot. Bonds3

About (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide

(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (PubChem CID 11979294) has the molecular formula C22H23IN2S and a molecular weight of 474.41 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
PubChem CID11979294
Molecular FormulaC22H23IN2S
Molecular Weight474.41 g/mol
Exact Mass474.06
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
SMILESCCN1/C(=C/c2ccc3ccc(C)cc3[n+]2CC)Sc2ccccc21.[I-]
InChIInChI=1S/C22H23N2S.HI/c1-4-23-18(13-12-17-11-10-16(3)14-20(17)23)15-22-24(5-2)19-8-6-7-9-21(19)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyZMOLMPITKRAWST-UHFFFAOYSA-M
XLogP2.39
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-ethyl-5-methyl-2-[(7-methyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 46500803
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
CID 45488287
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58601270
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide (CID 11979294) is (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is CCN1/C(=C/c2ccc3ccc(C)cc3[n+]2CC)Sc2ccccc21.[I-].
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
The InChIKey is ZMOLMPITKRAWST-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2S.HI/c1-4-23-18(13-12-17-11-10-16(3)14-20(17)23)15-22-24(5-2)19-8-6-7-9-21(19)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide?
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide has a molecular weight of 474.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 11979294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).