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

C23H23N2S+ — CID 135511623

IUPAC2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
SMILESCCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C23H23N2S/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1
InChIKeyROEJSJKXEXNRII-UHFFFAOYSA-N
MW359.52 g/mol
LogP5.44
Rot. Bonds3

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

2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium (PubChem CID 135511623) has the molecular formula C23H23N2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
PubChem CID135511623
Molecular FormulaC23H23N2S+
Molecular Weight359.52 g/mol
Exact Mass359.16
IUPAC Name2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
SMILESCCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C23H23N2S/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1
InChIKeyROEJSJKXEXNRII-UHFFFAOYSA-N
XLogP5.44
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 55.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium?
The IUPAC name of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium (CID 135511623) is 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium?
The canonical SMILES for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium is CCN1/C(=C/c2scc(-c3ccccc3)[n+]2C)C=Cc2cc(C)ccc21.
What is the InChIKey of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium?
The InChIKey is ROEJSJKXEXNRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2S/c1-4-25-20(12-11-19-14-17(2)10-13-21(19)25)15-23-24(3)22(16-26-23)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1.
What are the key properties of 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium?
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium has a molecular weight of 359.52 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium is sourced from PubChem (CID 135511623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).