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

C35H29F6N3O5S2 — CID 58644379

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

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58644379) has the molecular formula C35H29F6N3O5S2 and a molecular weight of 749.75 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58644379
• Molecular Formula: C35H29F6N3O5S2
• Molecular Weight: 749.75 g/mol
• Exact Mass: 749.15
• IUPAC Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(/C=C/CN3CCOCC3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H29F6N3O5S2/c36-34(37,38)26-18-25(19-27(20-26)35(39,40)41)24-15-21(2-1-8-43-10-12-49-13-11-43)14-22(16-24)17-29-31(46)44(33(50)51-29)9-7-30(45)42-28-5-3-23(4-6-28)32(47)48/h1-6,14-20H,7-13H2,(H,42,45)(H,47,48)/b2-1+,29-17-
• InChIKey: PIFWUPLYEOXGNN-CKVJSLNTSA-N
• XLogP: 7.66
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.75
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58644379) is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(/C=C/CN3CCOCC3)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC1=S)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is PIFWUPLYEOXGNN-CKVJSLNTSA-N. The full InChI is InChI=1S/C35H29F6N3O5S2/c36-34(37,38)26-18-25(19-27(20-26)35(39,40)41)24-15-21(2-1-8-43-10-12-49-13-11-43)14-22(16-24)17-29-31(46)44(33(50)51-29)9-7-30(45)42-28-5-3-23(4-6-28)32(47)48/h1-6,14-20H,7-13H2,(H,42,45)(H,47,48)/b2-1+,29-17-.

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

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 749.75 g/mol, XLogP of 7.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-morpholin-4-ylprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58644379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).