(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C31H28F2N2O4S — CID 108714678

About (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714678) has the molecular formula C31H28F2N2O4S and a molecular weight of 562.64 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714678
• Molecular Formula: C31H28F2N2O4S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.17
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(F)cc(F)cc4s3)C2c2cccc(C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C31H28F2N2O4S/c1-6-39-22-11-10-18(13-20(22)31(3,4)5)27(36)24-26(17-9-7-8-16(2)12-17)35(29(38)28(24)37)30-34-25-21(33)14-19(32)15-23(25)40-30/h7-15,26,36H,6H2,1-5H3/b27-24+
• InChIKey: FFZHVBGEMBBMBT-SOYKGTTHSA-N
• XLogP: 7.21
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	7.21
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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714678) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(F)cc(F)cc4s3)C2c2cccc(C)c2)cc1C(C)(C)C.

What is the InChIKey of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is FFZHVBGEMBBMBT-SOYKGTTHSA-N. The full InChI is InChI=1S/C31H28F2N2O4S/c1-6-39-22-11-10-18(13-20(22)31(3,4)5)27(36)24-26(17-9-7-8-16(2)12-17)35(29(38)28(24)37)30-34-25-21(33)14-19(32)15-23(25)40-30/h7-15,26,36H,6H2,1-5H3/b27-24+.

What are the key properties of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 562.64 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).