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

C31H29FN2O5S — CID 108699994

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

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108699994) has the molecular formula C31H29FN2O5S and a molecular weight of 560.65 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108699994
• Molecular Formula: C31H29FN2O5S
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.18
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(OC)c2)cc1C(C)(C)C
• InChI: InChI=1S/C31H29FN2O5S/c1-6-39-23-13-10-18(15-21(23)31(2,3)4)27(35)25-26(17-8-7-9-20(14-17)38-5)34(29(37)28(25)36)30-33-22-12-11-19(32)16-24(22)40-30/h7-16,26,35H,6H2,1-5H3/b27-25+
• InChIKey: MCKOAZWMXKQIJU-IMVLJIQESA-N
• XLogP: 6.77
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.77
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108699994) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(OC)c2)cc1C(C)(C)C.

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

The InChIKey is MCKOAZWMXKQIJU-IMVLJIQESA-N. The full InChI is InChI=1S/C31H29FN2O5S/c1-6-39-23-13-10-18(15-21(23)31(2,3)4)27(35)25-26(17-8-7-9-20(14-17)38-5)34(29(37)28(25)36)30-33-22-12-11-19(32)16-24(22)40-30/h7-16,26,35H,6H2,1-5H3/b27-25+.

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

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 560.65 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108699994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).