1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol

C27H25N2OS+ — CID 177476359

About 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol

1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol (PubChem CID 177476359) has the molecular formula C27H25N2OS+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol
• PubChem CID: 177476359
• Molecular Formula: C27H25N2OS+
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.17
• IUPAC Name: 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol
• SMILES: CC(O)CN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C27H25N2OS/c1-20(30)18-29-25-13-7-8-14-26(25)31-27(29)17-22-15-16-28(19-21-9-3-2-4-10-21)24-12-6-5-11-23(22)24/h2-17,20,30H,18-19H2,1H3/q+1
• InChIKey: DYAIXJCITIMQBD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol?

The IUPAC name of 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol (CID 177476359) is 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol.

What is the SMILES notation for 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol?

The canonical SMILES for 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol is CC(O)CN1/C(=C/c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2ccccc21.

What is the InChIKey of 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol?

The InChIKey is DYAIXJCITIMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2OS/c1-20(30)18-29-25-13-7-8-14-26(25)31-27(29)17-22-15-16-28(19-21-9-3-2-4-10-21)24-12-6-5-11-23(22)24/h2-17,20,30H,18-19H2,1H3/q+1.

What are the key properties of 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol?

1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol has a molecular weight of 425.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-2-ol is sourced from PubChem (CID 177476359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).