(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H24F3NO4S2 — CID 89363373

About (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89363373) has the molecular formula C29H24F3NO4S2 and a molecular weight of 571.64 g/mol. Its IUPAC name is (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89363373
• Molecular Formula: C29H24F3NO4S2
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.11
• IUPAC Name: (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(c3ccccc3)C(F)(F)F)c2)SC1=S
• InChI: InChI=1S/C29H24F3NO4S2/c1-19(34)18-33-27(35)25(39-28(33)38)17-21-12-13-23(36-15-14-20-8-4-2-5-9-20)24(16-21)37-26(29(30,31)32)22-10-6-3-7-11-22/h2-13,16-17,26,34H,1,14-15,18H2/b25-17-
• InChIKey: AUZIDPHNDAROIQ-UQQQWYQISA-N
• XLogP: 7.26
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89363373) is (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=C(O)CN1C(=O)/C(=C/c2ccc(OCCc3ccccc3)c(OC(c3ccccc3)C(F)(F)F)c2)SC1=S.

What is the InChIKey of (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is AUZIDPHNDAROIQ-UQQQWYQISA-N. The full InChI is InChI=1S/C29H24F3NO4S2/c1-19(34)18-33-27(35)25(39-28(33)38)17-21-12-13-23(36-15-14-20-8-4-2-5-9-20)24(16-21)37-26(29(30,31)32)22-10-6-3-7-11-22/h2-13,16-17,26,34H,1,14-15,18H2/b25-17-.

What are the key properties of (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 571.64 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-hydroxyprop-2-enyl)-5-[[4-(2-phenylethoxy)-3-(2,2,2-trifluoro-1-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89363373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).