6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C49H50N4O7S5 — CID 123983819

About 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 123983819) has the molecular formula C49H50N4O7S5 and a molecular weight of 967.29 g/mol. Its IUPAC name is 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 123983819
• Molecular Formula: C49H50N4O7S5
• Molecular Weight: 967.29 g/mol
• Exact Mass: 966.23
• IUPAC Name: 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCCCSc1ccc(C=Cc2ccc(N3CCc4cc(C=CC=c5s/c(=c6/s/c(=C7/SC(=S)N(CCCCCC(=O)O)C7=O)n(CC)c6=O)n(CCC(=O)O)c5=O)ccc43)cc2)cc1
• InChI: InChI=1S/C49H50N4O7S5/c1-3-5-30-62-37-22-17-33(18-23-37)14-13-32-15-20-36(21-16-32)51-28-25-35-31-34(19-24-38(35)51)10-9-11-39-44(58)52(29-26-41(56)57)48(63-39)42-45(59)50(4-2)47(64-42)43-46(60)53(49(61)65-43)27-8-6-7-12-40(54)55/h9-11,13-24,31H,3-8,12,25-30H2,1-2H3,(H,54,55)(H,56,57)/b10-9?,14-13?,39-11?,47-43+,48-42+
• InChIKey: NSADNJORSRGGMC-YVEBWHEOSA-N
• XLogP: 8.78
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.29
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 123983819) is 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCCCSc1ccc(C=Cc2ccc(N3CCc4cc(C=CC=c5s/c(=c6/s/c(=C7/SC(=S)N(CCCCCC(=O)O)C7=O)n(CC)c6=O)n(CCC(=O)O)c5=O)ccc43)cc2)cc1.

What is the InChIKey of 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is NSADNJORSRGGMC-YVEBWHEOSA-N. The full InChI is InChI=1S/C49H50N4O7S5/c1-3-5-30-62-37-22-17-33(18-23-37)14-13-32-15-20-36(21-16-32)51-28-25-35-31-34(19-24-38(35)51)10-9-11-39-44(58)52(29-26-41(56)57)48(63-39)42-45(59)50(4-2)47(64-42)43-46(60)53(49(61)65-43)27-8-6-7-12-40(54)55/h9-11,13-24,31H,3-8,12,25-30H2,1-2H3,(H,54,55)(H,56,57)/b10-9?,14-13?,39-11?,47-43+,48-42+.

What are the key properties of 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 967.29 g/mol, XLogP of 8.78, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 123983819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).