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

C27H21FN2O5S — CID 3671774

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

1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3671774) has the molecular formula C27H21FN2O5S and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3671774
• Molecular Formula: C27H21FN2O5S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C27H21FN2O5S/c1-3-14-4-10-18-21(12-14)36-27(29-18)30-23(16-7-11-19(31)20(13-16)35-2)22(25(33)26(30)34)24(32)15-5-8-17(28)9-6-15/h4-13,23,31-32H,3H2,1-2H3
• InChIKey: SDJDTTHXULMRCK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 3671774) is 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)C3c3ccc(O)c(OC)c3)sc2c1.

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

The InChIKey is SDJDTTHXULMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O5S/c1-3-14-4-10-18-21(12-14)36-27(29-18)30-23(16-7-11-19(31)20(13-16)35-2)22(25(33)26(30)34)24(32)15-5-8-17(28)9-6-15/h4-13,23,31-32H,3H2,1-2H3.

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

1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 504.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3671774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).