2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol

C28H27N2O2S+ — CID 54587941

About 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol

2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol (PubChem CID 54587941) has the molecular formula C28H27N2O2S+ and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
• PubChem CID: 54587941
• Molecular Formula: C28H27N2O2S+
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
• SMILES: CC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21
• InChI: InChI=1S/C28H27N2O2S/c1-3-29-23(11-9-22-17-24(32-2)12-13-25(22)29)19-28-30(15-16-31)26-18-21(10-14-27(26)33-28)20-7-5-4-6-8-20/h4-14,17-19,31H,3,15-16H2,1-2H3/q+1
• InChIKey: QISRTSHAGWMLOA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 36.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?

The IUPAC name of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol (CID 54587941) is 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol.

What is the SMILES notation for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?

The canonical SMILES for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol is CC[n+]1c(C=C2Sc3ccc(-c4ccccc4)cc3N2CCO)ccc2cc(OC)ccc21.

What is the InChIKey of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?

The InChIKey is QISRTSHAGWMLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2O2S/c1-3-29-23(11-9-22-17-24(32-2)12-13-25(22)29)19-28-30(15-16-31)26-18-21(10-14-27(26)33-28)20-7-5-4-6-8-20/h4-14,17-19,31H,3,15-16H2,1-2H3/q+1.

What are the key properties of 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol?

2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol has a molecular weight of 455.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol is sourced from PubChem (CID 54587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).