(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole

C28H24BrN2S+ — CID 164820468

About (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole

(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole (PubChem CID 164820468) has the molecular formula C28H24BrN2S+ and a molecular weight of 500.49 g/mol. Its IUPAC name is (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
• PubChem CID: 164820468
• Molecular Formula: C28H24BrN2S+
• Molecular Weight: 500.49 g/mol
• Exact Mass: 499.08
• IUPAC Name: (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
• SMILES: CC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2Cc2ccccc2)c2ccc(Br)cc21
• InChI: InChI=1S/C28H24BrN2S/c1-2-30-18-17-22(24-16-15-23(29)19-26(24)30)11-8-14-28-31(20-21-9-4-3-5-10-21)25-12-6-7-13-27(25)32-28/h3-19H,2,20H2,1H3/q+1
• InChIKey: KBZQWLFROVOURU-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole (CID 164820468) is (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole is CC[n+]1ccc(/C=C/C=C2\Sc3ccccc3N2Cc2ccccc2)c2ccc(Br)cc21.

What is the InChIKey of (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

The InChIKey is KBZQWLFROVOURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN2S/c1-2-30-18-17-22(24-16-15-23(29)19-26(24)30)11-8-14-28-31(20-21-9-4-3-5-10-21)25-12-6-7-13-27(25)32-28/h3-19H,2,20H2,1H3/q+1.

What are the key properties of (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole?

(2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole has a molecular weight of 500.49 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-benzyl-2-[(E)-3-(7-bromo-1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 164820468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).