1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H25FN2O6S — CID 3420855

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3420855) has the molecular formula C29H25FN2O6S and a molecular weight of 548.59 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3420855
• Molecular Formula: C29H25FN2O6S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(OCC)c(OC)c3)sc2c1
• InChI: InChI=1S/C29H25FN2O6S/c1-4-37-19-11-12-20-23(15-19)39-29(31-20)32-25(17-8-13-21(38-5-2)22(14-17)36-3)24(27(34)28(32)35)26(33)16-6-9-18(30)10-7-16/h6-15,25,33H,4-5H2,1-3H3
• InChIKey: FWNGIARSCNJOHJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3420855) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(OCC)c(OC)c3)sc2c1.

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

The InChIKey is FWNGIARSCNJOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O6S/c1-4-37-19-11-12-20-23(15-19)39-29(31-20)32-25(17-8-13-21(38-5-2)22(14-17)36-3)24(27(34)28(32)35)26(33)16-6-9-18(30)10-7-16/h6-15,25,33H,4-5H2,1-3H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 548.59 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3420855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).