1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

C33H33FN2O6S — CID 5209265

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5209265) has the molecular formula C33H33FN2O6S and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5209265
• Molecular Formula: C33H33FN2O6S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.20
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC
• InChI: InChI=1S/C33H33FN2O6S/c1-4-6-7-16-42-25-14-11-20(18-26(25)40-3)29-28(30(37)21-9-8-10-23(17-21)41-15-5-2)31(38)32(39)36(29)33-35-24-13-12-22(34)19-27(24)43-33/h8-14,17-19,29,37H,4-7,15-16H2,1-3H3
• InChIKey: GROAZXKZJRUTAX-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	7.43
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': '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 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 5209265) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1OC.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is GROAZXKZJRUTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O6S/c1-4-6-7-16-42-25-14-11-20(18-26(25)40-3)29-28(30(37)21-9-8-10-23(17-21)41-15-5-2)31(38)32(39)36(29)33-35-24-13-12-22(34)19-27(24)43-33/h8-14,17-19,29,37H,4-7,15-16H2,1-3H3.

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 604.70 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5209265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).