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

C34H30F6N2O6S2 — CID 58643967

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

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (PubChem CID 58643967) has the molecular formula C34H30F6N2O6S2 and a molecular weight of 740.74 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• PubChem CID: 58643967
• Molecular Formula: C34H30F6N2O6S2
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.14
• IUPAC Name: 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)SC2=S)cc1
• InChI: InChI=1S/C34H30F6N2O6S2/c35-33(36,37)24-18-23(19-25(20-24)34(38,39)40)27-16-21(2-7-28(27)48-15-11-41-9-13-46-14-10-41)17-29-30(43)42(32(49)50-29)8-1-12-47-26-5-3-22(4-6-26)31(44)45/h2-7,16-20H,1,8-15H2,(H,44,45)/b29-17-
• InChIKey: KXXKSIDRJYOMJK-RHANQZHGSA-N
• XLogP: 7.47
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid (CID 58643967) is 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid.

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

The canonical SMILES for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN2C(=O)/C(=C/c3ccc(OCCN4CCOCC4)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)SC2=S)cc1.

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

The InChIKey is KXXKSIDRJYOMJK-RHANQZHGSA-N. The full InChI is InChI=1S/C34H30F6N2O6S2/c35-33(36,37)24-18-23(19-25(20-24)34(38,39)40)27-16-21(2-7-28(27)48-15-11-41-9-13-46-14-10-41)17-29-30(43)42(32(49)50-29)8-1-12-47-26-5-3-22(4-6-26)31(44)45/h2-7,16-20H,1,8-15H2,(H,44,45)/b29-17-.

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

4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid has a molecular weight of 740.74 g/mol, XLogP of 7.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid is sourced from PubChem (CID 58643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).