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

C33H35F4N3O6S2 — CID 58644009

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

4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 58644009) has the molecular formula C33H35F4N3O6S2 and a molecular weight of 709.78 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 58644009
• Molecular Formula: C33H35F4N3O6S2
• Molecular Weight: 709.78 g/mol
• Exact Mass: 709.19
• IUPAC Name: 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)ccc3F)ccc2OCCN2CCOCC2)SC1=S)NC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C33H35F4N3O6S2/c34-26-7-4-23(33(35,36)37)19-25(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/h3-4,7-8,17-20,24H,1-2,5-6,9-16H2,(H,38,41)(H,43,44)/b28-18-
• InChIKey: JGSOZCXLYOBYAP-VEILYXNESA-N
• XLogP: 5.57
• 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	709.78
LogP ≤ 5	5.57
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-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid (CID 58644009) is 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)ccc3F)ccc2OCCN2CCOCC2)SC1=S)NC1CCC(C(=O)O)CC1.

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

The InChIKey is JGSOZCXLYOBYAP-VEILYXNESA-N. The full InChI is InChI=1S/C33H35F4N3O6S2/c34-26-7-4-23(33(35,36)37)19-25(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/h3-4,7-8,17-20,24H,1-2,5-6,9-16H2,(H,38,41)(H,43,44)/b28-18-.

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

4-[3-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 709.78 g/mol, XLogP of 5.57, 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-5-(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58644009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).