(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C28H21FN2O5S — CID 6197425

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6197425) has the molecular formula C28H21FN2O5S and a molecular weight of 516.55 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6197425
• Molecular Formula: C28H21FN2O5S
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.12
• IUPAC Name: (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C28H21FN2O5S/c1-3-13-36-20-6-4-5-17(14-20)24-23(25(32)16-7-9-18(29)10-8-16)26(33)27(34)31(24)28-30-21-12-11-19(35-2)15-22(21)37-28/h3-12,14-15,24,32H,1,13H2,2H3/b25-23+
• InChIKey: ZVVHSFMASSFYPT-WJTDDFOZSA-N
• XLogP: 5.64
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	5.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6197425) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZVVHSFMASSFYPT-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21FN2O5S/c1-3-13-36-20-6-4-5-17(14-20)24-23(25(32)16-7-9-18(29)10-8-16)26(33)27(34)31(24)28-30-21-12-11-19(35-2)15-22(21)37-28/h3-12,14-15,24,32H,1,13H2,2H3/b25-23+.

What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 516.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6197425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).