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

C26H18F2N2O4S — CID 108714676

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

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714676) has the molecular formula C26H18F2N2O4S and a molecular weight of 492.50 g/mol. Its IUPAC name is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714676
• Molecular Formula: C26H18F2N2O4S
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.10
• IUPAC Name: (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1cccc(C)c1
• InChI: InChI=1S/C26H18F2N2O4S/c1-13-6-5-7-14(10-13)22-20(23(31)16-8-3-4-9-18(16)34-2)24(32)25(33)30(22)26-29-21-17(28)11-15(27)12-19(21)35-26/h3-12,22,31H,1-2H3/b23-20+
• InChIKey: CPNLFKJCFKNGNS-BSYVCWPDSA-N
• XLogP: 5.52
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714676) is (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)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-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3c(F)cc(F)cc3s2)C1c1cccc(C)c1.

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

The InChIKey is CPNLFKJCFKNGNS-BSYVCWPDSA-N. The full InChI is InChI=1S/C26H18F2N2O4S/c1-13-6-5-7-14(10-13)22-20(23(31)16-8-3-4-9-18(16)34-2)24(32)25(33)30(22)26-29-21-17(28)11-15(27)12-19(21)35-26/h3-12,22,31H,1-2H3/b23-20+.

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

(4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 492.50 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).