(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride

C28H28ClN3O4S — CID 167312910

About (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride (PubChem CID 167312910) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride
• PubChem CID: 167312910
• Molecular Formula: C28H28ClN3O4S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.15
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride
• SMILES: C[n+]1ccc(/C=C2/Sc3ccccc3N2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.[Cl-]
• InChI: InChI=1S/C28H28N3O4S.ClH/c1-29-18-16-20(21-9-4-5-10-22(21)29)19-27-30(23-11-6-7-12-24(23)36-27)17-8-2-3-13-28(34)35-31-25(32)14-15-26(31)33;/h4-7,9-12,16,18-19H,2-3,8,13-15,17H2,1H3;1H/q+1;/p-1
• InChIKey: GNZDNIXKHBVSRF-UHFFFAOYSA-M
• XLogP: 1.75
• TPSA: 70.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride (CID 167312910) is (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride is C[n+]1ccc(/C=C2/Sc3ccccc3N2CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.[Cl-].

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride?

The InChIKey is GNZDNIXKHBVSRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N3O4S.ClH/c1-29-18-16-20(21-9-4-5-10-22(21)29)19-27-30(23-11-6-7-12-24(23)36-27)17-8-2-3-13-28(34)35-31-25(32)14-15-26(31)33;/h4-7,9-12,16,18-19H,2-3,8,13-15,17H2,1H3;1H/q+1;/p-1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride?

(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride has a molecular weight of 538.07 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride is sourced from PubChem (CID 167312910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).