2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate

C23H20BrClN2OS — CID 174152235

About 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate

2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate (PubChem CID 174152235) has the molecular formula C23H20BrClN2OS and a molecular weight of 487.85 g/mol. Its IUPAC name is 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate.

Molecular Properties

• Compound Name: 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate
• PubChem CID: 174152235
• Molecular Formula: C23H20BrClN2OS
• Molecular Weight: 487.85 g/mol
• Exact Mass: 486.02
• IUPAC Name: 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate
• SMILES: CC[n+]1ccc(C=CC=C2Sc3ccc(Cl)cc3N2CC[O-])c2ccc(Br)cc21
• InChI: InChI=1S/C23H20BrClN2OS/c1-2-26-11-10-16(19-8-6-17(24)14-20(19)26)4-3-5-23-27(12-13-28)21-15-18(25)7-9-22(21)29-23/h3-11,14-15H,2,12-13H2,1H3
• InChIKey: IMMWNKADOJDVDY-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.85
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate?

The IUPAC name of 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate (CID 174152235) is 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate.

What is the SMILES notation for 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate?

The canonical SMILES for 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate is CC[n+]1ccc(C=CC=C2Sc3ccc(Cl)cc3N2CC[O-])c2ccc(Br)cc21.

What is the InChIKey of 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate?

The InChIKey is IMMWNKADOJDVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2OS/c1-2-26-11-10-16(19-8-6-17(24)14-20(19)26)4-3-5-23-27(12-13-28)21-15-18(25)7-9-22(21)29-23/h3-11,14-15H,2,12-13H2,1H3.

What are the key properties of 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate?

2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate has a molecular weight of 487.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-5-chloro-1,3-benzothiazol-3-yl]ethanolate is sourced from PubChem (CID 174152235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).