(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid

C26H21N2O2S+ — CID 59832377

About (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid

(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 59832377) has the molecular formula C26H21N2O2S+ and a molecular weight of 425.53 g/mol. Its IUPAC name is (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 59832377
• Molecular Formula: C26H21N2O2S+
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.13
• IUPAC Name: (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid
• SMILES: CN1/C(=C\c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C26H20N2O2S/c1-27-23-12-11-20(26(29)30)15-24(23)31-25(27)16-19-13-14-28(17-18-7-3-2-4-8-18)22-10-6-5-9-21(19)22/h2-16H,17H2,1H3/p+1
• InChIKey: QPWGNKJBIPMJPF-UHFFFAOYSA-O
• XLogP: 5.41
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	5.41
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 (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid (CID 59832377) is (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid is CN1/C(=C\c2cc[n+](Cc3ccccc3)c3ccccc23)Sc2cc(C(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is QPWGNKJBIPMJPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N2O2S/c1-27-23-12-11-20(26(29)30)15-24(23)31-25(27)16-19-13-14-28(17-18-7-3-2-4-8-18)22-10-6-5-9-21(19)22/h2-16H,17H2,1H3/p+1.

What are the key properties of (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid?

(2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 59832377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).