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

C20H19IN2S — CID 45489365

IUPAC(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1.[I-]
InChIInChI=1S/C20H19N2S.HI/c1-14-8-11-17-15(12-14)9-10-16(21(17)2)13-20-22(3)18-6-4-5-7-19(18)23-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyCNWQMSJIPYNIKN-UHFFFAOYSA-M
MW446.36 g/mol
LogP1.52
Rot. Bonds1

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

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 45489365) has the molecular formula C20H19IN2S and a molecular weight of 446.36 g/mol. Its IUPAC name is (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID45489365
Molecular FormulaC20H19IN2S
Molecular Weight446.36 g/mol
Exact Mass446.03
IUPAC Name(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1.[I-]
InChIInChI=1S/C20H19N2S.HI/c1-14-8-11-17-15(12-14)9-10-16(21(17)2)13-20-22(3)18-6-4-5-7-19(18)23-20;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKeyCNWQMSJIPYNIKN-UHFFFAOYSA-M
XLogP1.52
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 51.52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-6-ethoxy-3-methyl-1,3-benzothiazole;methyl sulfate
CID 134100967
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 171149874
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(2Z)-2-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3,6-dimethyl-1,3-benzothiazole
CID 58081994
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
CID 3149296
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134100946

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 45489365) is (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is Cc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1.[I-].
What is the InChIKey of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is CNWQMSJIPYNIKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2S.HI/c1-14-8-11-17-15(12-14)9-10-16(21(17)2)13-20-22(3)18-6-4-5-7-19(18)23-20;/h4-13H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 446.36 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 45489365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).