(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C20H19IN2S — CID 134123993

IUPAC(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCC[n+]1c(/C=C2/Sc3ccccc3N2C)ccc2ccccc21.[I-]
InChIInChI=1S/C20H19N2S.HI/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyWXXIRKQQOXTYSK-UHFFFAOYSA-M
MW446.36 g/mol
LogP1.69
Rot. Bonds2

About (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 134123993) has the molecular formula C20H19IN2S and a molecular weight of 446.36 g/mol. Its IUPAC name is (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID134123993
Molecular FormulaC20H19IN2S
Molecular Weight446.36 g/mol
Exact Mass446.03
IUPAC Name(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCC[n+]1c(/C=C2/Sc3ccccc3N2C)ccc2ccccc21.[I-]
InChIInChI=1S/C20H19N2S.HI/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyWXXIRKQQOXTYSK-UHFFFAOYSA-M
XLogP1.69
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 51.69
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

3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
(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
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58637873
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
CID 3149307
2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 171149874
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
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 (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 134123993) is (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is CC[n+]1c(/C=C2/Sc3ccccc3N2C)ccc2ccccc21.[I-].
What is the InChIKey of (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is WXXIRKQQOXTYSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2S.HI/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20;/h4-14H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 446.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 134123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).