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

C33H28F6N2O5S2 — CID 58642542

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

4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (PubChem CID 58642542) has the molecular formula C33H28F6N2O5S2 and a molecular weight of 710.72 g/mol. Its IUPAC name is 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• PubChem CID: 58642542
• Molecular Formula: C33H28F6N2O5S2
• Molecular Weight: 710.72 g/mol
• Exact Mass: 710.13
• IUPAC Name: 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3OCCN3CCOCC3)SC2=S)cc1
• InChI: InChI=1S/C33H28F6N2O5S2/c34-32(35,36)25-16-23(17-26(19-25)33(37,38)39)22-5-6-27(46-14-11-40-9-12-45-13-10-40)24(15-22)18-28-29(42)41(31(47)48-28)8-7-20-1-3-21(4-2-20)30(43)44/h1-6,15-19H,7-14H2,(H,43,44)/b28-18-
• InChIKey: MYPGBRHDGOOTPS-VEILYXNESA-N
• XLogP: 7.24
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
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-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid (CID 58642542) is 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc3OCCN3CCOCC3)SC2=S)cc1.

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

The InChIKey is MYPGBRHDGOOTPS-VEILYXNESA-N. The full InChI is InChI=1S/C33H28F6N2O5S2/c34-32(35,36)25-16-23(17-26(19-25)33(37,38)39)22-5-6-27(46-14-11-40-9-12-45-13-10-40)24(15-22)18-28-29(42)41(31(47)48-28)8-7-20-1-3-21(4-2-20)30(43)44/h1-6,15-19H,7-14H2,(H,43,44)/b28-18-.

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

4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid has a molecular weight of 710.72 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5Z)-5-[[5-[3,5-bis(trifluoromethyl)phenyl]-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 58642542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).