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

C23H13ClFN3O7S — CID 124641814

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124641814) has the molecular formula C23H13ClFN3O7S and a molecular weight of 529.89 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124641814
• Molecular Formula: C23H13ClFN3O7S
• Molecular Weight: 529.89 g/mol
• Exact Mass: 529.01
• IUPAC Name: (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C23H13ClFN3O7S/c24-18-10-15(25)5-4-14(18)12-26-22(29)21(36-23(26)30)9-13-2-1-3-17(8-13)35-20-7-6-16(27(31)32)11-19(20)28(33)34/h1-11H,12H2/b21-9+
• InChIKey: DUXGDRMYCHYGCD-ZVBGSRNCSA-N
• XLogP: 6.32
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.89
LogP ≤ 5	6.32
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)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124641814) is (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1Cl.

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

The InChIKey is DUXGDRMYCHYGCD-ZVBGSRNCSA-N. The full InChI is InChI=1S/C23H13ClFN3O7S/c24-18-10-15(25)5-4-14(18)12-26-22(29)21(36-23(26)30)9-13-2-1-3-17(8-13)35-20-7-6-16(27(31)32)11-19(20)28(33)34/h1-11H,12H2/b21-9+.

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

(5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.89 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124641814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).