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

C16H17IN2S — CID 74337192

IUPAC2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
SMILESCCN1C(=Cc2scc[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C16H17N2S.HI/c1-3-18-14(12-16-17(2)10-11-19-16)9-8-13-6-4-5-7-15(13)18;/h4-12H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHAAAIWRTZGXXBB-UHFFFAOYSA-M
MW396.30 g/mol
LogP0.47
Rot. Bonds2

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

2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide (PubChem CID 74337192) has the molecular formula C16H17IN2S and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
PubChem CID74337192
Molecular FormulaC16H17IN2S
Molecular Weight396.30 g/mol
Exact Mass396.02
IUPAC Name2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
SMILESCCN1C(=Cc2scc[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C16H17N2S.HI/c1-3-18-14(12-16-17(2)10-11-19-16)9-8-13-6-4-5-7-15(13)18;/h4-12H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHAAAIWRTZGXXBB-UHFFFAOYSA-M
XLogP0.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 50.47
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

(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
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
CID 4294456
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
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
2,4-bis[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-oxocyclopentane-1,3-diolate
CID 140604026
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide?
The IUPAC name of 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide (CID 74337192) is 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide?
The canonical SMILES for 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide is CCN1C(=Cc2scc[n+]2C)C=Cc2ccccc21.[I-].
What is the InChIKey of 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide?
The InChIKey is HAAAIWRTZGXXBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2S.HI/c1-3-18-14(12-16-17(2)10-11-19-16)9-8-13-6-4-5-7-15(13)18;/h4-12H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide?
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide has a molecular weight of 396.30 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 74337192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).