4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C34H29F6N3O7S — CID 87924213

About 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 87924213) has the molecular formula C34H29F6N3O7S and a molecular weight of 737.68 g/mol. Its IUPAC name is 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 87924213
• Molecular Formula: C34H29F6N3O7S
• Molecular Weight: 737.68 g/mol
• Exact Mass: 737.16
• IUPAC Name: 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)SC(=Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2OCCN2CCOCC2)C1=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H29F6N3O7S/c35-33(36,37)24-16-22(17-25(19-24)34(38,39)40)21-3-6-27(50-14-11-42-9-12-49-13-10-42)23(15-21)18-28-30(45)43(32(48)51-28)8-7-29(44)41-26-4-1-20(2-5-26)31(46)47/h1-6,15-19H,7-14H2,(H,41,44)(H,46,47)
• InChIKey: UEGFINXWJNJCTG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 87924213) is 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

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

The canonical SMILES for 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)SC(=Cc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2OCCN2CCOCC2)C1=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is UEGFINXWJNJCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6N3O7S/c35-33(36,37)24-16-22(17-25(19-24)34(38,39)40)21-3-6-27(50-14-11-42-9-12-49-13-10-42)23(15-21)18-28-30(45)43(32(48)51-28)8-7-29(44)41-26-4-1-20(2-5-26)31(46)47/h1-6,15-19H,7-14H2,(H,41,44)(H,46,47).

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

4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 737.68 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 87924213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).