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

C28H22F2N2O5S — CID 108709219

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709219) has the molecular formula C28H22F2N2O5S and a molecular weight of 536.56 g/mol. Its IUPAC name is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709219
• Molecular Formula: C28H22F2N2O5S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.12
• IUPAC Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C28H22F2N2O5S/c1-14(2)13-37-18-5-3-4-16(10-18)25(34)23-24(15-6-8-17(33)9-7-15)32(27(36)26(23)35)28-31-21-11-19(29)20(30)12-22(21)38-28/h3-12,14,24,33-34H,13H2,1-2H3/b25-23+
• InChIKey: JCFCQVHDMXSLNA-WJTDDFOZSA-N
• XLogP: 5.94
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.94
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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709219) is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)c1.

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

The InChIKey is JCFCQVHDMXSLNA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H22F2N2O5S/c1-14(2)13-37-18-5-3-4-16(10-18)25(34)23-24(15-6-8-17(33)9-7-15)32(27(36)26(23)35)28-31-21-11-19(29)20(30)12-22(21)38-28/h3-12,14,24,33-34H,13H2,1-2H3/b25-23+.

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.56 g/mol, XLogP of 5.94, 6 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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).