4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C33H29F4N3O6S2 — CID 58643003

About 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58643003) has the molecular formula C33H29F4N3O6S2 and a molecular weight of 703.74 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58643003
• Molecular Formula: C33H29F4N3O6S2
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.14
• IUPAC Name: 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2OCCN2CCOCC2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H29F4N3O6S2/c34-26-19-23(33(35,36)37)4-7-25(26)21-3-8-27(46-16-13-39-11-14-45-15-12-39)22(17-21)18-28-30(42)40(32(47)48-28)10-9-29(41)38-24-5-1-20(2-6-24)31(43)44/h1-8,17-19H,9-16H2,(H,38,41)(H,43,44)/b28-18-
• InChIKey: ZMWOYTCNPGJTMO-VEILYXNESA-N
• XLogP: 6.15
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58643003) is 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2OCCN2CCOCC2)SC1=S)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is ZMWOYTCNPGJTMO-VEILYXNESA-N. The full InChI is InChI=1S/C33H29F4N3O6S2/c34-26-19-23(33(35,36)37)4-7-25(26)21-3-8-27(46-16-13-39-11-14-45-15-12-39)22(17-21)18-28-30(42)40(32(47)48-28)10-9-29(41)38-24-5-1-20(2-6-24)31(43)44/h1-8,17-19H,9-16H2,(H,38,41)(H,43,44)/b28-18-.

What are the key properties of 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 703.74 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[5-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58643003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).