(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H14FN3O7S — CID 124664268

About (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124664268) has the molecular formula C23H14FN3O7S and a molecular weight of 495.44 g/mol. Its IUPAC name is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664268
• Molecular Formula: C23H14FN3O7S
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.05
• IUPAC Name: (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C23H14FN3O7S/c24-18-7-2-1-5-15(18)13-25-22(28)21(35-23(25)29)11-14-4-3-6-17(10-14)34-20-9-8-16(26(30)31)12-19(20)27(32)33/h1-12H,13H2/b21-11+
• InChIKey: YGNOBGKNFLJEQP-SRZZPIQSSA-N
• XLogP: 5.67
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124664268) is (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F.

What is the InChIKey of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YGNOBGKNFLJEQP-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H14FN3O7S/c24-18-7-2-1-5-15(18)13-25-22(28)21(35-23(25)29)11-14-4-3-6-17(10-14)34-20-9-8-16(26(30)31)12-19(20)27(32)33/h1-12H,13H2/b21-11+.

What are the key properties of (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.44 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).