(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C29H24F2N2O4S — CID 6171031

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6171031) has the molecular formula C29H24F2N2O4S and a molecular weight of 534.58 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6171031
• Molecular Formula: C29H24F2N2O4S
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.14
• IUPAC Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/C29H24F2N2O4S/c1-2-3-4-14-37-21-7-5-6-18(15-21)25-24(26(34)17-8-10-19(30)11-9-17)27(35)28(36)33(25)29-32-22-13-12-20(31)16-23(22)38-29/h5-13,15-16,25,34H,2-4,14H2,1H3/b26-24+
• InChIKey: JINOQLIAIYMPOM-SHHOIMCASA-N
• XLogP: 6.77
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	6.77
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': 'Aliphatic_long_chain', '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-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6171031) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.

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

The InChIKey is JINOQLIAIYMPOM-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24F2N2O4S/c1-2-3-4-14-37-21-7-5-6-18(15-21)25-24(26(34)17-8-10-19(30)11-9-17)27(35)28(36)33(25)29-32-22-13-12-20(31)16-23(22)38-29/h5-13,15-16,25,34H,2-4,14H2,1H3/b26-24+.

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.58 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).