(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C26H18FN3O5S — CID 98375413

About (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98375413) has the molecular formula C26H18FN3O5S and a molecular weight of 503.51 g/mol. Its IUPAC name is (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98375413
• Molecular Formula: C26H18FN3O5S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.10
• IUPAC Name: (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C26H18FN3O5S/c1-13-11-14(2)21-19(12-13)36-26(28-21)29-22(15-5-9-18(10-6-15)30(34)35)20(24(32)25(29)33)23(31)16-3-7-17(27)8-4-16/h3-12,22,31H,1-2H3/b23-20+/t22-/m1/s1
• InChIKey: HDDOXQMQJQKLQG-IAMBOQNYSA-N
• XLogP: 5.59
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98375413) is (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@H]3c3ccc([N+](=O)[O-])cc3)sc2c1.

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

The InChIKey is HDDOXQMQJQKLQG-IAMBOQNYSA-N. The full InChI is InChI=1S/C26H18FN3O5S/c1-13-11-14(2)21-19(12-13)36-26(28-21)29-22(15-5-9-18(10-6-15)30(34)35)20(24(32)25(29)33)23(31)16-3-7-17(27)8-4-16/h3-12,22,31H,1-2H3/b23-20+/t22-/m1/s1.

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

(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 503.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98375413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).