(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H19N3O6S — CID 108714801

About (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714801) has the molecular formula C26H19N3O6S and a molecular weight of 501.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714801
• Molecular Formula: C26H19N3O6S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.10
• IUPAC Name: (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc([N+](=O)[O-])cc4)C3c3cccc(C)c3)sc2c1
• InChI: InChI=1S/C26H19N3O6S/c1-14-4-3-5-16(12-14)22-21(23(30)15-6-8-17(9-7-15)29(33)34)24(31)25(32)28(22)26-27-19-11-10-18(35-2)13-20(19)36-26/h3-13,22,30H,1-2H3/b23-21+
• InChIKey: QUVRRSUWGRTKAC-XTQSDGFTSA-N
• XLogP: 5.15
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714801) is (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc([N+](=O)[O-])cc4)C3c3cccc(C)c3)sc2c1.

What is the InChIKey of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is QUVRRSUWGRTKAC-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19N3O6S/c1-14-4-3-5-16(12-14)22-21(23(30)15-6-8-17(9-7-15)29(33)34)24(31)25(32)28(22)26-27-19-11-10-18(35-2)13-20(19)36-26/h3-13,22,30H,1-2H3/b23-21+.

What are the key properties of (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).