4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid

C33H26F6N2O6S3 — CID 58644067

About 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid

4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid (PubChem CID 58644067) has the molecular formula C33H26F6N2O6S3 and a molecular weight of 756.77 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid
• PubChem CID: 58644067
• Molecular Formula: C33H26F6N2O6S3
• Molecular Weight: 756.77 g/mol
• Exact Mass: 756.09
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(/C=C/CN3CCOCC3)s2)SC1=S)Oc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H26F6N2O6S3/c34-32(35,36)21-14-20(15-22(16-21)33(37,38)39)25-17-24(49-26(25)2-1-8-40-10-12-46-13-11-40)18-27-29(43)41(31(48)50-27)9-7-28(42)47-23-5-3-19(4-6-23)30(44)45/h1-6,14-18H,7-13H2,(H,44,45)/b2-1+,27-18-
• InChIKey: LJDYRGOYBJNRKE-MFJNTFDASA-N
• XLogP: 7.69
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.77
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid (CID 58644067) is 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(/C=C/CN3CCOCC3)s2)SC1=S)Oc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid?

The InChIKey is LJDYRGOYBJNRKE-MFJNTFDASA-N. The full InChI is InChI=1S/C33H26F6N2O6S3/c34-32(35,36)21-14-20(15-22(16-21)33(37,38)39)25-17-24(49-26(25)2-1-8-40-10-12-46-13-11-40)18-27-29(43)41(31(48)50-27)9-7-28(42)47-23-5-3-19(4-6-23)30(44)45/h1-6,14-18H,7-13H2,(H,44,45)/b2-1+,27-18-.

What are the key properties of 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid?

4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid has a molecular weight of 756.77 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]benzoic acid is sourced from PubChem (CID 58644067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).