(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H28FN3O4S — CID 6314380

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6314380) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6314380
• Molecular Formula: C30H28FN3O4S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.18
• IUPAC Name: (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C30H28FN3O4S/c1-4-5-15-38-22-8-6-7-19(16-22)27(35)25-26(18-9-12-21(13-10-18)33(2)3)34(29(37)28(25)36)30-32-23-14-11-20(31)17-24(23)39-30/h6-14,16-17,26,35H,4-5,15H2,1-3H3/b27-25+
• InChIKey: RXUVWUHGFQVWEP-IMVLJIQESA-N
• XLogP: 6.31
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.31
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': '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)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6314380) is (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2ccc(N(C)C)cc2)c1.

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

The InChIKey is RXUVWUHGFQVWEP-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-4-5-15-38-22-8-6-7-19(16-22)27(35)25-26(18-9-12-21(13-10-18)33(2)3)34(29(37)28(25)36)30-32-23-14-11-20(31)17-24(23)39-30/h6-14,16-17,26,35H,4-5,15H2,1-3H3/b27-25+.

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 545.64 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6314380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).