(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C29H23F3N4O6S — CID 126205375

About (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126205375) has the molecular formula C29H23F3N4O6S and a molecular weight of 612.59 g/mol. Its IUPAC name is (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126205375
• Molecular Formula: C29H23F3N4O6S
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.13
• IUPAC Name: (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H23F3N4O6S/c30-29(31,32)20-9-10-24(23(17-20)36(40)41)42-22-8-4-5-19(15-22)16-25-27(38)35(28(39)43-25)18-26(37)34-13-11-33(12-14-34)21-6-2-1-3-7-21/h1-10,15-17H,11-14,18H2/b25-16+
• InChIKey: HGXOYYGUKNRKRB-PCLIKHOPSA-N
• XLogP: 5.79
• TPSA: 113.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	5.79
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-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 126205375) is (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is HGXOYYGUKNRKRB-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H23F3N4O6S/c30-29(31,32)20-9-10-24(23(17-20)36(40)41)42-22-8-4-5-19(15-22)16-25-27(38)35(28(39)43-25)18-26(37)34-13-11-33(12-14-34)21-6-2-1-3-7-21/h1-10,15-17H,11-14,18H2/b25-16+.

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

(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 612.59 g/mol, XLogP of 5.79, 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-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126205375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).