(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C25H16F3N3O7S2 — CID 126355485

About (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 126355485) has the molecular formula C25H16F3N3O7S2 and a molecular weight of 591.55 g/mol. Its IUPAC name is (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 126355485
• Molecular Formula: C25H16F3N3O7S2
• Molecular Weight: 591.55 g/mol
• Exact Mass: 591.04
• IUPAC Name: (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16F3N3O7S2/c1-2-37-21-10-14(6-8-20(21)38-19-9-7-17(30(33)34)13-18(19)31(35)36)11-22-23(32)29(24(39)40-22)16-5-3-4-15(12-16)25(26,27)28/h3-13H,2H2,1H3/b22-11-
• InChIKey: VVOYOKOMHDZXNG-JJFYIABZSA-N
• XLogP: 7.12
• TPSA: 125.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 126355485) is (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is VVOYOKOMHDZXNG-JJFYIABZSA-N. The full InChI is InChI=1S/C25H16F3N3O7S2/c1-2-37-21-10-14(6-8-20(21)38-19-9-7-17(30(33)34)13-18(19)31(35)36)11-22-23(32)29(24(39)40-22)16-5-3-4-15(12-16)25(26,27)28/h3-13H,2H2,1H3/b22-11-.

What are the key properties of (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 591.55 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).