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

C96H124N6O2S14 — CID 177453759

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

(5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 177453759) has the molecular formula C96H124N6O2S14 and a molecular weight of 1843.03 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 177453759
• Molecular Formula: C96H124N6O2S14
• Molecular Weight: 1843.03 g/mol
• Exact Mass: 1840.59
• IUPAC Name: (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1sc(-c2nc(CCCCCC)c(-c3sc(-c4ccc(-c5ccc(-c6cc(CCCCCC)c(-c7sc(-c8nc(CCCCCC)c(-c9sc(/C=C%10/SC(=S)N(CC)C%10=O)cc9CCCCCC)s8)nc7CCCCCC)s6)s5)s4)cc3CCCCCC)s2)nc1CCCCCC
• InChI: InChI=1S/C96H124N6O2S14/c1-11-21-29-37-45-63-57-67(61-79-93(103)101(19-9)95(105)113-79)107-81(63)85-69(49-41-33-25-15-5)97-89(115-85)91-99-71(51-43-35-27-17-7)87(117-91)83-65(47-39-31-23-13-3)59-77(111-83)75-55-53-73(109-75)74-54-56-76(110-74)78-60-66(48-40-32-24-14-4)84(112-78)88-72(52-44-36-28-18-8)100-92(118-88)90-98-70(50-42-34-26-16-6)86(116-90)82-64(46-38-30-22-12-2)58-68(108-82)62-80-94(104)102(20-10)96(106)114-80/h53-62H,11-52H2,1-10H3/b79-61-,80-62+
• InChIKey: BFIWSELSLNLOSZ-LEIHNENNSA-N
• XLogP: 34.31
• TPSA: 92.18 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 53
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.03
LogP ≤ 5	34.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 177453759) is (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1sc(-c2nc(CCCCCC)c(-c3sc(-c4ccc(-c5ccc(-c6cc(CCCCCC)c(-c7sc(-c8nc(CCCCCC)c(-c9sc(/C=C%10/SC(=S)N(CC)C%10=O)cc9CCCCCC)s8)nc7CCCCCC)s6)s5)s4)cc3CCCCCC)s2)nc1CCCCCC.

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

The InChIKey is BFIWSELSLNLOSZ-LEIHNENNSA-N. The full InChI is InChI=1S/C96H124N6O2S14/c1-11-21-29-37-45-63-57-67(61-79-93(103)101(19-9)95(105)113-79)107-81(63)85-69(49-41-33-25-15-5)97-89(115-85)91-99-71(51-43-35-27-17-7)87(117-91)83-65(47-39-31-23-13-3)59-77(111-83)75-55-53-73(109-75)74-54-56-76(110-74)78-60-66(48-40-32-24-14-4)84(112-78)88-72(52-44-36-28-18-8)100-92(118-88)90-98-70(50-42-34-26-16-6)86(116-90)82-64(46-38-30-22-12-2)58-68(108-82)62-80-94(104)102(20-10)96(106)114-80/h53-62H,11-52H2,1-10H3/b79-61-,80-62+.

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

(5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1843.03 g/mol, XLogP of 34.31, 53 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[[5-[2-[5-[5-[5-[5-[5-[2-[5-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazol-5-yl]-4-hexylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 177453759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).