potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate

C23H21BrKN2OS+ — CID 165095661

About potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate

potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate (PubChem CID 165095661) has the molecular formula C23H21BrKN2OS+ and a molecular weight of 492.50 g/mol. Its IUPAC name is potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate.

Molecular Properties

• Compound Name: potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
• PubChem CID: 165095661
• Molecular Formula: C23H21BrKN2OS+
• Molecular Weight: 492.50 g/mol
• Exact Mass: 491.02
• IUPAC Name: potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
• SMILES: CC[n+]1ccc(C=CC=C2Sc3ccc(Br)cc3N2CC[O-])c2ccccc21.[K+]
• InChI: InChI=1S/C23H21BrN2OS.K/c1-2-25-13-12-17(19-7-3-4-8-20(19)25)6-5-9-23-26(14-15-27)21-16-18(24)10-11-22(21)28-23;/h3-13,16H,2,14-15H2,1H3;/q;+1
• InChIKey: DAAKTLOCGMMDJL-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The IUPAC name of potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate (CID 165095661) is potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate.

What is the SMILES notation for potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The canonical SMILES for potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate is CC[n+]1ccc(C=CC=C2Sc3ccc(Br)cc3N2CC[O-])c2ccccc21.[K+].

What is the InChIKey of potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

The InChIKey is DAAKTLOCGMMDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2OS.K/c1-2-25-13-12-17(19-7-3-4-8-20(19)25)6-5-9-23-26(14-15-27)21-16-18(24)10-11-22(21)28-23;/h3-13,16H,2,14-15H2,1H3;/q;+1.

What are the key properties of potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate?

potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate has a molecular weight of 492.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[5-bromo-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate is sourced from PubChem (CID 165095661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).