(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C27H21FN2O4S — CID 108709490

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

(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709490) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709490
• Molecular Formula: C27H21FN2O4S
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.12
• IUPAC Name: (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)c(C)c4)C3c3ccc(O)cc3)sc2cc1C
• InChI: InChI=1S/C27H21FN2O4S/c1-13-11-20-21(12-14(13)2)35-27(29-20)30-23(16-4-7-18(31)8-5-16)22(25(33)26(30)34)24(32)17-6-9-19(28)15(3)10-17/h4-12,23,31-32H,1-3H3/b24-22+
• InChIKey: LKJCTRWZRUOWGC-ZNTNEXAZSA-N
• XLogP: 5.69
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709490) is (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)c(C)c4)C3c3ccc(O)cc3)sc2cc1C.

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

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

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

(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).