2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide

C23H23IN2OS — CID 162257011

IUPAC2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
SMILESCCN1C(=Cc2scc(-c3ccc(OC)cc3)[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C23H23N2OS.HI/c1-4-25-19(12-9-17-7-5-6-8-21(17)25)15-23-24(2)22(16-27-23)18-10-13-20(26-3)14-11-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKFOWTHLYHFEJFD-UHFFFAOYSA-M
MW502.42 g/mol
LogP2.15
Rot. Bonds4

About 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide

2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide (PubChem CID 162257011) has the molecular formula C23H23IN2OS and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
PubChem CID162257011
Molecular FormulaC23H23IN2OS
Molecular Weight502.42 g/mol
Exact Mass502.06
IUPAC Name2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
SMILESCCN1C(=Cc2scc(-c3ccc(OC)cc3)[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C23H23N2OS.HI/c1-4-25-19(12-9-17-7-5-6-8-21(17)25)15-23-24(2)22(16-27-23)18-10-13-20(26-3)14-11-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyKFOWTHLYHFEJFD-UHFFFAOYSA-M
XLogP2.15
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
1-ethyl-6-methoxy-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
CID 75117229
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
CID 4294456
3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 4167411
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one
CID 135625513

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide (CID 162257011) is 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide is CCN1C(=Cc2scc(-c3ccc(OC)cc3)[n+]2C)C=Cc2ccccc21.[I-].
What is the InChIKey of 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide?
The InChIKey is KFOWTHLYHFEJFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2OS.HI/c1-4-25-19(12-9-17-7-5-6-8-21(17)25)15-23-24(2)22(16-27-23)18-10-13-20(26-3)14-11-18;/h5-16H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide?
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide has a molecular weight of 502.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 162257011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).