(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

C27H18FN3O7S2 — CID 6248525

About (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione (PubChem CID 6248525) has the molecular formula C27H18FN3O7S2 and a molecular weight of 579.59 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
• PubChem CID: 6248525
• Molecular Formula: C27H18FN3O7S2
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.06
• IUPAC Name: (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H18FN3O7S2/c1-15-2-4-17(5-3-15)24(32)22-23(16-6-8-18(28)9-7-16)30(26(34)25(22)33)27-29-14-21(39-27)40(37,38)20-12-10-19(11-13-20)31(35)36/h2-14,23,32H,1H3/b24-22+
• InChIKey: AKTFSBFDCDUCJC-ZNTNEXAZSA-N
• XLogP: 4.96
• TPSA: 147.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione (CID 6248525) is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2ccc(F)cc2)cc1.

What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

The InChIKey is AKTFSBFDCDUCJC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H18FN3O7S2/c1-15-2-4-17(5-3-15)24(32)22-23(16-6-8-18(28)9-7-16)30(26(34)25(22)33)27-29-14-21(39-27)40(37,38)20-12-10-19(11-13-20)31(35)36/h2-14,23,32H,1H3/b24-22+.

What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione?

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione has a molecular weight of 579.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6248525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).