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

C26H18F2N2O5S — CID 108709257

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709257) has the molecular formula C26H18F2N2O5S and a molecular weight of 508.50 g/mol. Its IUPAC name is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709257
• Molecular Formula: C26H18F2N2O5S
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.09
• IUPAC Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1
• InChI: InChI=1S/C26H18F2N2O5S/c1-12-3-8-19(35-2)15(9-12)23(32)21-22(13-4-6-14(31)7-5-13)30(25(34)24(21)33)26-29-18-10-16(27)17(28)11-20(18)36-26/h3-11,22,31-32H,1-2H3/b23-21+
• InChIKey: RWGQQKKKHNLIHG-XTQSDGFTSA-N
• XLogP: 5.22
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

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

The IUPAC name of (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709257) is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1.

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

The InChIKey is RWGQQKKKHNLIHG-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H18F2N2O5S/c1-12-3-8-19(35-2)15(9-12)23(32)21-22(13-4-6-14(31)7-5-13)30(25(34)24(21)33)26-29-18-10-16(27)17(28)11-20(18)36-26/h3-11,22,31-32H,1-2H3/b23-21+.

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).