(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H21FN2O4S — CID 108700012

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700012) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700012
• Molecular Formula: C27H21FN2O4S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.12
• IUPAC Name: (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C27H21FN2O4S/c1-3-15-7-9-16(10-8-15)24(31)22-23(17-5-4-6-19(13-17)34-2)30(26(33)25(22)32)27-29-20-12-11-18(28)14-21(20)35-27/h4-14,23,31H,3H2,1-2H3/b24-22+
• InChIKey: YDEDAACYLPYQKX-ZNTNEXAZSA-N
• XLogP: 5.63
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.63
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 (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700012) is (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is YDEDAACYLPYQKX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-3-15-7-9-16(10-8-15)24(31)22-23(17-5-4-6-19(13-17)34-2)30(26(33)25(22)32)27-29-20-12-11-18(28)14-21(20)35-27/h4-14,23,31H,3H2,1-2H3/b24-22+.

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

(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).