(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate

C26H24N3O4S+ — CID 87172300

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
SMILESC[n+]1ccc(/C=C2\Sc3ccccc3N2CCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C26H24N3O4S/c1-27-16-14-18(19-7-2-3-8-20(19)27)17-25-28(21-9-4-5-10-22(21)34-25)15-6-11-26(32)33-29-23(30)12-13-24(29)31/h2-5,7-10,14,16-17H,6,11-13,15H2,1H3/q+1
InChIKeyLGIHINWLEWLHRX-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.96
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate (PubChem CID 87172300) has the molecular formula C26H24N3O4S+ and a molecular weight of 474.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
PubChem CID87172300
Molecular FormulaC26H24N3O4S+
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
SMILESC[n+]1ccc(/C=C2\Sc3ccccc3N2CCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C26H24N3O4S/c1-27-16-14-18(19-7-2-3-8-20(19)27)17-25-28(21-9-4-5-10-22(21)34-25)15-6-11-26(32)33-29-23(30)12-13-24(29)31/h2-5,7-10,14,16-17H,6,11-13,15H2,1H3/q+1
InChIKeyLGIHINWLEWLHRX-UHFFFAOYSA-N
XLogP3.96
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate (CID 87172300) is (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate is C[n+]1ccc(/C=C2\Sc3ccccc3N2CCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is LGIHINWLEWLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N3O4S/c1-27-16-14-18(19-7-2-3-8-20(19)27)17-25-28(21-9-4-5-10-22(21)34-25)15-6-11-26(32)33-29-23(30)12-13-24(29)31/h2-5,7-10,14,16-17H,6,11-13,15H2,1H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 474.56 g/mol, XLogP of 3.96, 6 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) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 87172300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).