(5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H12F4N2O4S2 — CID 126333594

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

(5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126333594) has the molecular formula C23H12F4N2O4S2 and a molecular weight of 520.49 g/mol. Its IUPAC name is (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126333594
• Molecular Formula: C23H12F4N2O4S2
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.02
• IUPAC Name: (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])SC(=S)N1c1cccc(F)c1
• InChI: InChI=1S/C23H12F4N2O4S2/c24-15-5-3-6-16(12-15)28-21(30)20(35-22(28)34)10-13-4-1-2-7-18(13)33-19-9-8-14(23(25,26)27)11-17(19)29(31)32/h1-12H/b20-10-
• InChIKey: JVEUHDYUKJXOHB-JMIUGGIZSA-N
• XLogP: 6.95
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126333594) is (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])SC(=S)N1c1cccc(F)c1.

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

The InChIKey is JVEUHDYUKJXOHB-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H12F4N2O4S2/c24-15-5-3-6-16(12-15)28-21(30)20(35-22(28)34)10-13-4-1-2-7-18(13)33-19-9-8-14(23(25,26)27)11-17(19)29(31)32/h1-12H/b20-10-.

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

(5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.49 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126333594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).