2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C70H88N6O2S7 — CID 148642912

About 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 148642912) has the molecular formula C70H88N6O2S7 and a molecular weight of 1269.98 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 148642912
• Molecular Formula: C70H88N6O2S7
• Molecular Weight: 1269.98 g/mol
• Exact Mass: 1268.50
• IUPAC Name: 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCCCCCCCc1cc(/C=c2\sc(=C(C#N)C#N)n(CC)c2=O)sc1C1=CC(CCCCCCCC)C(c2ccc(-c3sc(-c4sc(/C=c5\sc(=C(C#N)C#N)n(CC)c5=O)cc4CCCCCCCC)cc3CCCCCCCC)s2)S1
• InChI: InChI=1S/C70H88N6O2S7/c1-7-13-17-21-25-29-33-49-39-55(43-61-67(77)75(11-5)69(84-61)53(45-71)46-72)79-65(49)59-41-51(35-31-27-23-19-15-9-3)63(82-59)57-37-38-58(81-57)64-52(36-32-28-24-20-16-10-4)42-60(83-64)66-50(34-30-26-22-18-14-8-2)40-56(80-66)44-62-68(78)76(12-6)70(85-62)54(47-73)48-74/h37-44,51,63H,7-36H2,1-6H3/b61-43-,62-44-
• InChIKey: NKJRASDOBGGLGP-ZANQYWCJSA-N
• XLogP: 18.71
• TPSA: 139.16 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.98
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 148642912) is 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCCCCCCCc1cc(/C=c2\sc(=C(C#N)C#N)n(CC)c2=O)sc1C1=CC(CCCCCCCC)C(c2ccc(-c3sc(-c4sc(/C=c5\sc(=C(C#N)C#N)n(CC)c5=O)cc4CCCCCCCC)cc3CCCCCCCC)s2)S1.

What is the InChIKey of 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is NKJRASDOBGGLGP-ZANQYWCJSA-N. The full InChI is InChI=1S/C70H88N6O2S7/c1-7-13-17-21-25-29-33-49-39-55(43-61-67(77)75(11-5)69(84-61)53(45-71)46-72)79-65(49)59-41-51(35-31-27-23-19-15-9-3)63(82-59)57-37-38-58(81-57)64-52(36-32-28-24-20-16-10-4)42-60(83-64)66-50(34-30-26-22-18-14-8-2)40-56(80-66)44-62-68(78)76(12-6)70(85-62)54(47-73)48-74/h37-44,51,63H,7-36H2,1-6H3/b61-43-,62-44-.

What are the key properties of 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 1269.98 g/mol, XLogP of 18.71, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[2-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-3-octyl-2,3-dihydrothiophen-5-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 148642912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).