(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C26H20F3N3O5S — CID 126251253

About (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126251253) has the molecular formula C26H20F3N3O5S and a molecular weight of 543.52 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126251253
• Molecular Formula: C26H20F3N3O5S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.11
• IUPAC Name: (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C26H20F3N3O5S/c1-3-31-24(33)23(38-25(31)30-18-7-11-19(36-2)12-8-18)14-16-4-9-20(10-5-16)37-22-13-6-17(26(27,28)29)15-21(22)32(34)35/h4-15H,3H2,1-2H3/b23-14+,30-25-
• InChIKey: MZRXZEMRXJLGBH-YZFIVPTRSA-N
• XLogP: 7.04
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126251253) is (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MZRXZEMRXJLGBH-YZFIVPTRSA-N. The full InChI is InChI=1S/C26H20F3N3O5S/c1-3-31-24(33)23(38-25(31)30-18-7-11-19(36-2)12-8-18)14-16-4-9-20(10-5-16)37-22-13-6-17(26(27,28)29)15-21(22)32(34)35/h4-15H,3H2,1-2H3/b23-14+,30-25-.

What are the key properties of (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 543.52 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126251253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).