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

C25H15F2N3O5S — CID 108714715

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

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714715) has the molecular formula C25H15F2N3O5S and a molecular weight of 507.47 g/mol. Its IUPAC name is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714715
• Molecular Formula: C25H15F2N3O5S
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.07
• IUPAC Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1
• InChI: InChI=1S/C25H15F2N3O5S/c1-12-4-2-5-13(8-12)21-19(22(31)14-6-3-7-16(9-14)30(34)35)23(32)24(33)29(21)25-28-20-17(27)10-15(26)11-18(20)36-25/h2-11,21,31H,1H3/b22-19+
• InChIKey: TVPZSVQEYNBHCQ-ZBJSNUHESA-N
• XLogP: 5.42
• 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	507.47
LogP ≤ 5	5.42
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)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714715) is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2nc3c(F)cc(F)cc3s2)c1.

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

The InChIKey is TVPZSVQEYNBHCQ-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H15F2N3O5S/c1-12-4-2-5-13(8-12)21-19(22(31)14-6-3-7-16(9-14)30(34)35)23(32)24(33)29(21)25-28-20-17(27)10-15(26)11-18(20)36-25/h2-11,21,31H,1H3/b22-19+.

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

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 507.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).