(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole

C28H27N2OS+ — CID 6073677

About (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole (PubChem CID 6073677) has the molecular formula C28H27N2OS+ and a molecular weight of 439.60 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
• PubChem CID: 6073677
• Molecular Formula: C28H27N2OS+
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.18
• IUPAC Name: (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
• SMILES: CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C28H27N2OS/c1-4-29-23(13-11-22-17-24(31-3)14-16-25(22)29)19-28-30(5-2)26-15-12-21(18-27(26)32-28)20-9-7-6-8-10-20/h6-19H,4-5H2,1-3H3/q+1
• InChIKey: ZRUZPIJJEZZLAK-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	6.75
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': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole (CID 6073677) is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2cc(-c3ccccc3)ccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole?

The InChIKey is ZRUZPIJJEZZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2OS/c1-4-29-23(13-11-22-17-24(31-3)14-16-25(22)29)19-28-30(5-2)26-15-12-21(18-27(26)32-28)20-9-7-6-8-10-20/h6-19H,4-5H2,1-3H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole?

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole has a molecular weight of 439.60 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole is sourced from PubChem (CID 6073677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).