4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid

C34H30F6N2O8S2 — CID 91512923

About 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid

4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid (PubChem CID 91512923) has the molecular formula C34H30F6N2O8S2 and a molecular weight of 772.74 g/mol. Its IUPAC name is 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid
• PubChem CID: 91512923
• Molecular Formula: C34H30F6N2O8S2
• Molecular Weight: 772.74 g/mol
• Exact Mass: 772.13
• IUPAC Name: 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OC[C@@H](O)CON2C(=O)C(=Cc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3OCCN3CCOCC3)SC2=S)cc1
• InChI: InChI=1S/C34H30F6N2O8S2/c35-33(36,37)24-14-22(15-25(17-24)34(38,39)40)21-3-6-28(48-12-9-41-7-10-47-11-8-41)23(13-21)16-29-30(44)42(32(51)52-29)50-19-26(43)18-49-27-4-1-20(2-5-27)31(45)46/h1-6,13-17,26,43H,7-12,18-19H2,(H,45,46)/t26-/m1/s1
• InChIKey: WYWUXSSNYSOZAW-AREMUKBSSA-N
• XLogP: 6.37
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.74
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid?

The IUPAC name of 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid (CID 91512923) is 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid.

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

The canonical SMILES for 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid is O=C(O)c1ccc(OC[C@@H](O)CON2C(=O)C(=Cc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3OCCN3CCOCC3)SC2=S)cc1.

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

The InChIKey is WYWUXSSNYSOZAW-AREMUKBSSA-N. The full InChI is InChI=1S/C34H30F6N2O8S2/c35-33(36,37)24-14-22(15-25(17-24)34(38,39)40)21-3-6-28(48-12-9-41-7-10-47-11-8-41)23(13-21)16-29-30(44)42(32(51)52-29)50-19-26(43)18-49-27-4-1-20(2-5-27)31(45)46/h1-6,13-17,26,43H,7-12,18-19H2,(H,45,46)/t26-/m1/s1.

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

4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid has a molecular weight of 772.74 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-3-[[5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxy]-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 91512923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).