(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C26H18ClN3O6S — CID 98387486

About (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98387486) has the molecular formula C26H18ClN3O6S and a molecular weight of 535.97 g/mol. Its IUPAC name is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98387486
• Molecular Formula: C26H18ClN3O6S
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.06
• IUPAC Name: (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C26H18ClN3O6S/c1-2-36-18-11-12-19-20(13-18)37-26(28-19)29-22(14-5-9-17(10-6-14)30(34)35)21(24(32)25(29)33)23(31)15-3-7-16(27)8-4-15/h3-13,22,31H,2H2,1H3/b23-21+/t22-/m0/s1
• InChIKey: QXSKHKRNEYATMD-MOBKVPTQSA-N
• XLogP: 5.88
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	5.88
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,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98387486) is (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)sc2c1.

What is the InChIKey of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is QXSKHKRNEYATMD-MOBKVPTQSA-N. The full InChI is InChI=1S/C26H18ClN3O6S/c1-2-36-18-11-12-19-20(13-18)37-26(28-19)29-22(14-5-9-17(10-6-14)30(34)35)21(24(32)25(29)33)23(31)15-3-7-16(27)8-4-15/h3-13,22,31H,2H2,1H3/b23-21+/t22-/m0/s1.

What are the key properties of (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 535.97 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).