(2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

C86H76N10O2S8 — CID 134530756

About (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 134530756) has the molecular formula C86H76N10O2S8 and a molecular weight of 1538.16 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 134530756
• Molecular Formula: C86H76N10O2S8
• Molecular Weight: 1538.16 g/mol
• Exact Mass: 1536.39
• IUPAC Name: (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=c1s/c(=C/c2ccc(-c3ccc4c(c3)c3ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccc9c%10cc(-c%11ccc(/C=c%12\s/c(=C(/C#N)[N+]#[C-])n(CC)c%12=O)s%11)ccc%10n(CC)c9c8)nc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)cc3n4CC)s2)c(=O)n1CC
• InChI: InChI=1S/C86H76N10O2S8/c1-12-20-22-49(14-3)40-55-30-38-70(101-55)74-76-78(105-81(91-76)53-24-32-59-61-42-51(26-34-64(61)93(16-5)66(59)44-53)68-36-28-57(99-68)46-72-83(97)95(18-7)85(103-72)63(48-87)88-9)75(71-39-31-56(102-71)41-50(15-4)23-21-13-2)77-79(74)106-82(92-77)54-25-33-60-62-43-52(27-35-65(62)94(17-6)67(60)45-54)69-37-29-58(100-69)47-73-84(98)96(19-8)86(104-73)80(89-10)90-11/h24-39,42-47,49-50H,12-23,40-41H2,1-8H3/b72-46-,73-47+,85-63-
• InChIKey: ZKSXZBDFTDTJEI-HZLKKDCUSA-N
• XLogP: 22.53
• TPSA: 116.51 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.16
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 134530756) is (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C([N+]#[C-])=c1s/c(=C/c2ccc(-c3ccc4c(c3)c3ccc(-c5nc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccc9c%10cc(-c%11ccc(/C=c%12\s/c(=C(/C#N)[N+]#[C-])n(CC)c%12=O)s%11)ccc%10n(CC)c9c8)nc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)cc3n4CC)s2)c(=O)n1CC.

What is the InChIKey of (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is ZKSXZBDFTDTJEI-HZLKKDCUSA-N. The full InChI is InChI=1S/C86H76N10O2S8/c1-12-20-22-49(14-3)40-55-30-38-70(101-55)74-76-78(105-81(91-76)53-24-32-59-61-42-51(26-34-64(61)93(16-5)66(59)44-53)68-36-28-57(99-68)46-72-83(97)95(18-7)85(103-72)63(48-87)88-9)75(71-39-31-56(102-71)41-50(15-4)23-21-13-2)77-79(74)106-82(92-77)54-25-33-60-62-43-52(27-35-65(62)94(17-6)67(60)45-54)69-37-29-58(100-69)47-73-84(98)96(19-8)86(104-73)80(89-10)90-11/h24-39,42-47,49-50H,12-23,40-41H2,1-8H3/b72-46-,73-47+,85-63-.

What are the key properties of (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1538.16 g/mol, XLogP of 22.53, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5Z)-5-[[5-[7-[2-[6-[5-[(E)-[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-2-yl]-9-ethylcarbazol-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-9-ethylcarbazol-3-yl]thiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 134530756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).