3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol

C27H25N2OS+ — CID 44816876

About 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol

3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol (PubChem CID 44816876) has the molecular formula C27H25N2OS+ and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
• PubChem CID: 44816876
• Molecular Formula: C27H25N2OS+
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.17
• IUPAC Name: 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
• SMILES: C[n+]1c(-c2ccccc2)cc(/C=C2/Sc3ccccc3N2CCCO)c2ccccc21
• InChI: InChI=1S/C27H25N2OS/c1-28-23-13-6-5-12-22(23)21(18-25(28)20-10-3-2-4-11-20)19-27-29(16-9-17-30)24-14-7-8-15-26(24)31-27/h2-8,10-15,18-19,30H,9,16-17H2,1H3/q+1
• InChIKey: NJPTYNHSQXIEHD-UHFFFAOYSA-N
• XLogP: 5.62
• 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	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol (CID 44816876) is 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol.

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

The canonical SMILES for 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol is C[n+]1c(-c2ccccc2)cc(/C=C2/Sc3ccccc3N2CCCO)c2ccccc21.

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

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

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

3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol has a molecular weight of 425.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(1-methyl-2-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol is sourced from PubChem (CID 44816876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).