2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide

C22H23IN2OS — CID 45488287

IUPAC2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCC[n+]1c(/C=C2\Sc3cc(C)ccc3N2CCO)ccc2ccccc21.[I-]
InChIInChI=1S/C22H23N2OS.HI/c1-3-23-18(10-9-17-6-4-5-7-19(17)23)15-22-24(12-13-25)20-11-8-16(2)14-21(20)26-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBCZVVNKNUHSYKQ-UHFFFAOYSA-M
MW490.41 g/mol
LogP1.36
Rot. Bonds4

About 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide

2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide (PubChem CID 45488287) has the molecular formula C22H23IN2OS and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide.

Molecular Properties

Compound Name2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
PubChem CID45488287
Molecular FormulaC22H23IN2OS
Molecular Weight490.41 g/mol
Exact Mass490.06
IUPAC Name2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide
SMILESCC[n+]1c(/C=C2\Sc3cc(C)ccc3N2CCO)ccc2ccccc21.[I-]
InChIInChI=1S/C22H23N2OS.HI/c1-3-23-18(10-9-17-6-4-5-7-19(17)23)15-22-24(12-13-25)20-11-8-16(2)14-21(20)26-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyBCZVVNKNUHSYKQ-UHFFFAOYSA-M
XLogP1.36
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide with MolForge

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Related Compounds

(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
N-[(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-6-yl]acetamide
CID 24869189
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
CID 3149307
2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1-methylthieno[3,2-e][1,3]benzothiazole
CID 3149295
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide?
The IUPAC name of 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide (CID 45488287) is 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide.
What is the SMILES notation for 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide?
The canonical SMILES for 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide is CC[n+]1c(/C=C2\Sc3cc(C)ccc3N2CCO)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide?
The InChIKey is BCZVVNKNUHSYKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2OS.HI/c1-3-23-18(10-9-17-6-4-5-7-19(17)23)15-22-24(12-13-25)20-11-8-16(2)14-21(20)26-22;/h4-11,14-15,25H,3,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide?
2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide has a molecular weight of 490.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]ethanol iodide is sourced from PubChem (CID 45488287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).