(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H14F3N3O7S — CID 124667224

About (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 124667224) has the molecular formula C24H14F3N3O7S and a molecular weight of 545.45 g/mol. Its IUPAC name is (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124667224
• Molecular Formula: C24H14F3N3O7S
• Molecular Weight: 545.45 g/mol
• Exact Mass: 545.05
• IUPAC Name: (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H14F3N3O7S/c25-24(26,27)16-9-10-20(18(12-16)30(35)36)37-19-8-4-2-5-14(19)11-21-22(31)28(23(32)38-21)13-15-6-1-3-7-17(15)29(33)34/h1-12H,13H2/b21-11+
• InChIKey: IBXCNFFARVEFFA-SRZZPIQSSA-N
• XLogP: 6.55
• TPSA: 132.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	6.55
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-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 124667224) is (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is IBXCNFFARVEFFA-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H14F3N3O7S/c25-24(26,27)16-9-10-20(18(12-16)30(35)36)37-19-8-4-2-5-14(19)11-21-22(31)28(23(32)38-21)13-15-6-1-3-7-17(15)29(33)34/h1-12H,13H2/b21-11+.

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

(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.45 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).