3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole

C29H27N2S+ — CID 76835307

About 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole

3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole (PubChem CID 76835307) has the molecular formula C29H27N2S+ and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
• PubChem CID: 76835307
• Molecular Formula: C29H27N2S+
• Molecular Weight: 435.62 g/mol
• Exact Mass: 435.19
• IUPAC Name: 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
• SMILES: CCN1C(=CC(=Cc2cc[n+](CC)c3ccccc23)c2ccccc2)Sc2ccccc21
• InChI: InChI=1S/C29H27N2S/c1-3-30-19-18-23(25-14-8-9-15-26(25)30)20-24(22-12-6-5-7-13-22)21-29-31(4-2)27-16-10-11-17-28(27)32-29/h5-21H,3-4H2,1-2H3/q+1
• InChIKey: BJXCSHVQVBQQPI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.62
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole (CID 76835307) is 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole is CCN1C(=CC(=Cc2cc[n+](CC)c3ccccc23)c2ccccc2)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

The InChIKey is BJXCSHVQVBQQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2S/c1-3-30-19-18-23(25-14-8-9-15-26(25)30)20-24(22-12-6-5-7-13-22)21-29-31(4-2)27-16-10-11-17-28(27)32-29/h5-21H,3-4H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole?

3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole has a molecular weight of 435.62 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 76835307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).