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

C21H21N2OS+ — CID 45379288

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

3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol (PubChem CID 45379288) has the molecular formula C21H21N2OS+ and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
• PubChem CID: 45379288
• Molecular Formula: C21H21N2OS+
• Molecular Weight: 349.48 g/mol
• Exact Mass: 349.14
• IUPAC Name: 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
• SMILES: C[n+]1ccc(/C=C2\Sc3ccccc3N2CCCO)c2ccccc21
• InChI: InChI=1S/C21H21N2OS/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-24)19-9-4-5-10-20(19)25-21/h2-5,7-11,13,15,24H,6,12,14H2,1H3/q+1
• InChIKey: YNSSEODXHJQRFT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.48
LogP ≤ 5	3.96
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-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol?

The IUPAC name of 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol (CID 45379288) is 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol.

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

The canonical SMILES for 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol is C[n+]1ccc(/C=C2\Sc3ccccc3N2CCCO)c2ccccc21.

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

The InChIKey is YNSSEODXHJQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2OS/c1-22-13-11-16(17-7-2-3-8-18(17)22)15-21-23(12-6-14-24)19-9-4-5-10-20(19)25-21/h2-5,7-11,13,15,24H,6,12,14H2,1H3/q+1.

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

3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol has a molecular weight of 349.48 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol is sourced from PubChem (CID 45379288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).