(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

C27H32N3O2S2+ — CID 140623473

About (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole

(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (PubChem CID 140623473) has the molecular formula C27H32N3O2S2+ and a molecular weight of 494.71 g/mol. Its IUPAC name is (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
• PubChem CID: 140623473
• Molecular Formula: C27H32N3O2S2+
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.19
• IUPAC Name: (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole
• SMILES: CCCC[n+]1ccc(/C=C2\Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21
• InChI: InChI=1S/C27H32N3O2S2/c1-3-4-15-29-18-14-21(23-10-6-7-11-24(23)29)19-27-28(2)25-13-12-22(20-26(25)33-27)34(31,32)30-16-8-5-9-17-30/h6-7,10-14,18-20H,3-5,8-9,15-17H2,1-2H3/q+1
• InChIKey: OKTVGFDWAKLFPZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 44.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The IUPAC name of (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole (CID 140623473) is (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole.

What is the SMILES notation for (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The canonical SMILES for (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is CCCC[n+]1ccc(/C=C2\Sc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C)c2ccccc21.

What is the InChIKey of (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

The InChIKey is OKTVGFDWAKLFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O2S2/c1-3-4-15-29-18-14-21(23-10-6-7-11-24(23)29)19-27-28(2)25-13-12-22(20-26(25)33-27)34(31,32)30-16-8-5-9-17-30/h6-7,10-14,18-20H,3-5,8-9,15-17H2,1-2H3/q+1.

What are the key properties of (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole?

(2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole has a molecular weight of 494.71 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-methyl-6-piperidin-1-ylsulfonyl-1,3-benzothiazole is sourced from PubChem (CID 140623473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).