2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid

C36H39FN2O8S2 — CID 58642970

About 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid

2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid (PubChem CID 58642970) has the molecular formula C36H39FN2O8S2 and a molecular weight of 710.85 g/mol. Its IUPAC name is 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid
• PubChem CID: 58642970
• Molecular Formula: C36H39FN2O8S2
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.21
• IUPAC Name: 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid
• SMILES: CCOc1ccc(-c2ccc(OCCN3CCOCC3)c(/C=C3\SC(=S)N(CCCOc4cc(CC(=O)O)ccc4OC)C3=O)c2)c(F)c1
• InChI: InChI=1S/C36H39FN2O8S2/c1-3-45-27-7-8-28(29(37)23-27)25-6-10-30(47-18-14-38-12-16-44-17-13-38)26(21-25)22-33-35(42)39(36(48)49-33)11-4-15-46-32-19-24(20-34(40)41)5-9-31(32)43-2/h5-10,19,21-23H,3-4,11-18,20H2,1-2H3,(H,40,41)/b33-22-
• InChIKey: HCACQZDDDBBSNI-NVMPUMLXSA-N
• XLogP: 5.91
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid?

The IUPAC name of 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid (CID 58642970) is 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid.

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

The canonical SMILES for 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(OCCN3CCOCC3)c(/C=C3\SC(=S)N(CCCOc4cc(CC(=O)O)ccc4OC)C3=O)c2)c(F)c1.

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

The InChIKey is HCACQZDDDBBSNI-NVMPUMLXSA-N. The full InChI is InChI=1S/C36H39FN2O8S2/c1-3-45-27-7-8-28(29(37)23-27)25-6-10-30(47-18-14-38-12-16-44-17-13-38)26(21-25)22-33-35(42)39(36(48)49-33)11-4-15-46-32-19-24(20-34(40)41)5-9-31(32)43-2/h5-10,19,21-23H,3-4,11-18,20H2,1-2H3,(H,40,41)/b33-22-.

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

2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 710.85 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58642970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).