(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H21F3N2O6S2 — CID 126355500

About (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355500) has the molecular formula C27H21F3N2O6S2 and a molecular weight of 590.60 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126355500
• Molecular Formula: C27H21F3N2O6S2
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.08
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H21F3N2O6S2/c1-3-36-19-9-7-18(8-10-19)31-25(33)24(40-26(31)39)14-16-5-11-22(23(13-16)37-4-2)38-21-12-6-17(27(28,29)30)15-20(21)32(34)35/h5-15H,3-4H2,1-2H3/b24-14+
• InChIKey: VVXBRAINMJDQIA-ZVHZXABRSA-N
• XLogP: 7.61
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355500) is (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])c(OCC)c3)SC2=S)cc1.

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

The InChIKey is VVXBRAINMJDQIA-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H21F3N2O6S2/c1-3-36-19-9-7-18(8-10-19)31-25(33)24(40-26(31)39)14-16-5-11-22(23(13-16)37-4-2)38-21-12-6-17(27(28,29)30)15-20(21)32(34)35/h5-15H,3-4H2,1-2H3/b24-14+.

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

(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 590.60 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).