(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C64H86N2O2S9 — CID 90162980

About (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90162980) has the molecular formula C64H86N2O2S9 and a molecular weight of 1204.01 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 90162980
• Molecular Formula: C64H86N2O2S9
• Molecular Weight: 1204.01 g/mol
• Exact Mass: 1202.42
• IUPAC Name: (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCc1cc(/C=C2/SC(=S)N(CC)C2=O)sc1-c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4sc(/C=C5/SC(=S)N(CC)C5=O)cc4CCCCCCCC)cc3CCCCCCCC)s2)s1
• InChI: InChI=1S/C64H86N2O2S9/c1-7-13-17-21-25-29-33-45-39-49(43-55-61(67)65(11-5)63(69)76-55)71-59(45)53-41-47(35-31-27-23-19-15-9-3)57(74-53)51-37-38-52(73-51)58-48(36-32-28-24-20-16-10-4)42-54(75-58)60-46(34-30-26-22-18-14-8-2)40-50(72-60)44-56-62(68)66(12-6)64(70)77-56/h37-44H,7-36H2,1-6H3/b55-43+,56-44+
• InChIKey: KXNRQROTVGNUBV-GKMNNJPCSA-N
• XLogP: 22.72
• TPSA: 40.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.01
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90162980) is (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCc1cc(/C=C2/SC(=S)N(CC)C2=O)sc1-c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4sc(/C=C5/SC(=S)N(CC)C5=O)cc4CCCCCCCC)cc3CCCCCCCC)s2)s1.

What is the InChIKey of (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KXNRQROTVGNUBV-GKMNNJPCSA-N. The full InChI is InChI=1S/C64H86N2O2S9/c1-7-13-17-21-25-29-33-45-39-49(43-55-61(67)65(11-5)63(69)76-55)71-59(45)53-41-47(35-31-27-23-19-15-9-3)57(74-53)51-37-38-52(73-51)58-48(36-32-28-24-20-16-10-4)42-54(75-58)60-46(34-30-26-22-18-14-8-2)40-50(72-60)44-56-62(68)66(12-6)64(70)77-56/h37-44H,7-36H2,1-6H3/b55-43+,56-44+.

What are the key properties of (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1204.01 g/mol, XLogP of 22.72, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[5-[5-[5-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90162980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).