3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium

C25H27N2S+ — CID 146051138

IUPAC3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
SMILESCCN1/C(=C\c2scc(-c3ccc(C)cc3)[n+]2CC)C=Cc2cc(C)ccc21
InChIInChI=1S/C25H27N2S/c1-5-26-22(13-12-21-15-19(4)9-14-23(21)26)16-25-27(6-2)24(17-28-25)20-10-7-18(3)8-11-20/h7-17H,5-6H2,1-4H3/q+1
InChIKeyJJVTUYYHXAISLG-UHFFFAOYSA-N
MW387.57 g/mol
LogP6.23
Rot. Bonds4

About 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium

3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium (PubChem CID 146051138) has the molecular formula C25H27N2S+ and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
PubChem CID146051138
Molecular FormulaC25H27N2S+
Molecular Weight387.57 g/mol
Exact Mass387.19
IUPAC Name3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
SMILESCCN1/C(=C\c2scc(-c3ccc(C)cc3)[n+]2CC)C=Cc2cc(C)ccc21
InChIInChI=1S/C25H27N2S/c1-5-26-22(13-12-21-15-19(4)9-14-23(21)26)16-25-27(6-2)24(17-28-25)20-10-7-18(3)8-11-20/h7-17H,5-6H2,1-4H3/q+1
InChIKeyJJVTUYYHXAISLG-UHFFFAOYSA-N
XLogP6.23
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011
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
2-[(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 6526426
3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 4167411
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium (CID 146051138) is 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium is CCN1/C(=C\c2scc(-c3ccc(C)cc3)[n+]2CC)C=Cc2cc(C)ccc21.
What is the InChIKey of 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium?
The InChIKey is JJVTUYYHXAISLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2S/c1-5-26-22(13-12-21-15-19(4)9-14-23(21)26)16-25-27(6-2)24(17-28-25)20-10-7-18(3)8-11-20/h7-17H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium?
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium has a molecular weight of 387.57 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 146051138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).