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

C26H19FN2O4S — CID 3719203

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

5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3719203) has the molecular formula C26H19FN2O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3719203
• Molecular Formula: C26H19FN2O4S
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.10
• IUPAC Name: 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccccc2F)c1
• InChI: InChI=1S/C26H19FN2O4S/c1-14-10-11-19-20(12-14)34-26(28-19)29-22(17-8-3-4-9-18(17)27)21(24(31)25(29)32)23(30)15-6-5-7-16(13-15)33-2/h3-13,22,30H,1-2H3
• InChIKey: KIKBOOYTUSPPTQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	5.38
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3719203) is 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)C2c2ccccc2F)c1.

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

The InChIKey is KIKBOOYTUSPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O4S/c1-14-10-11-19-20(12-14)34-26(28-19)29-22(17-8-3-4-9-18(17)27)21(24(31)25(29)32)23(30)15-6-5-7-16(13-15)33-2/h3-13,22,30H,1-2H3.

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

5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 474.51 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3719203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).