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

C30H27FN2O5S — CID 6286130

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6286130) has the molecular formula C30H27FN2O5S and a molecular weight of 546.62 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6286130
• Molecular Formula: C30H27FN2O5S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.16
• IUPAC Name: (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1
• InChI: InChI=1S/C30H27FN2O5S/c1-3-4-5-15-38-22-8-6-7-19(16-22)26-25(27(34)18-9-12-21(37-2)13-10-18)28(35)29(36)33(26)30-32-23-14-11-20(31)17-24(23)39-30/h6-14,16-17,26,34H,3-5,15H2,1-2H3/b27-25+
• InChIKey: QHINERPULNKUGD-IMVLJIQESA-N
• XLogP: 6.64
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.64
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)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6286130) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)c1.

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

The InChIKey is QHINERPULNKUGD-IMVLJIQESA-N. The full InChI is InChI=1S/C30H27FN2O5S/c1-3-4-5-15-38-22-8-6-7-19(16-22)26-25(27(34)18-9-12-21(37-2)13-10-18)28(35)29(36)33(26)30-32-23-14-11-20(31)17-24(23)39-30/h6-14,16-17,26,34H,3-5,15H2,1-2H3/b27-25+.

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 546.62 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6286130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).