(5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C102H126Cl2N2O2S14 — CID 156599819

About (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 156599819) has the molecular formula C102H126Cl2N2O2S14 and a molecular weight of 1931.99 g/mol. Its IUPAC name is (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 156599819
• Molecular Formula: C102H126Cl2N2O2S14
• Molecular Weight: 1931.99 g/mol
• Exact Mass: 1928.53
• IUPAC Name: (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCc1cc(-c2cc3c(-c4cc(Cl)c(CC(CC)CCCC)s4)c4sc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7ccc(/C=C8/SC(=S)N(CCCCCC)C8=O)s7)s6)s5)cc4c(-c4cc(Cl)c(CC(CC)CCCC)s4)c3s2)sc1-c1cc(CCCCCC)c(-c2ccc(/C=C3\SC(=S)N(CCCCCC)C3=O)s2)s1
• InChI: InChI=1S/C102H126Cl2N2O2S14/c1-11-21-29-35-43-67-55-81(115-95(67)87-57-69(45-37-31-23-13-3)93(119-87)77-49-47-71(111-77)59-89-99(107)105(101(109)121-89)51-39-33-25-15-5)83-61-73-91(85-63-75(103)79(113-85)53-65(19-9)41-27-17-7)98-74(92(97(73)117-83)86-64-76(104)80(114-86)54-66(20-10)42-28-18-8)62-84(118-98)82-56-68(44-36-30-22-12-2)96(116-82)88-58-70(46-38-32-24-14-4)94(120-88)78-50-48-72(112-78)60-90-100(108)106(102(110)122-90)52-40-34-26-16-6/h47-50,55-66H,11-46,51-54H2,1-10H3/b89-59-,90-60+
• InChIKey: DSPAOLSPFWIMNK-LEWXABMHSA-N
• XLogP: 38.82
• TPSA: 40.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.99
LogP ≤ 5	38.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 156599819) is (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCc1cc(-c2cc3c(-c4cc(Cl)c(CC(CC)CCCC)s4)c4sc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(-c7ccc(/C=C8/SC(=S)N(CCCCCC)C8=O)s7)s6)s5)cc4c(-c4cc(Cl)c(CC(CC)CCCC)s4)c3s2)sc1-c1cc(CCCCCC)c(-c2ccc(/C=C3\SC(=S)N(CCCCCC)C3=O)s2)s1.

What is the InChIKey of (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DSPAOLSPFWIMNK-LEWXABMHSA-N. The full InChI is InChI=1S/C102H126Cl2N2O2S14/c1-11-21-29-35-43-67-55-81(115-95(67)87-57-69(45-37-31-23-13-3)93(119-87)77-49-47-71(111-77)59-89-99(107)105(101(109)121-89)51-39-33-25-15-5)83-61-73-91(85-63-75(103)79(113-85)53-65(19-9)41-27-17-7)98-74(92(97(73)117-83)86-64-76(104)80(114-86)54-66(20-10)42-28-18-8)62-84(118-98)82-56-68(44-36-30-22-12-2)96(116-82)88-58-70(46-38-32-24-14-4)94(120-88)78-50-48-72(112-78)60-90-100(108)106(102(110)122-90)52-40-34-26-16-6/h47-50,55-66H,11-46,51-54H2,1-10H3/b89-59-,90-60+.

What are the key properties of (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1931.99 g/mol, XLogP of 38.82, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 156599819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).