(2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C74H97N3O5S4 — CID 130310504

About (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

(2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 130310504) has the molecular formula C74H97N3O5S4 and a molecular weight of 1236.87 g/mol. Its IUPAC name is (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 130310504
• Molecular Formula: C74H97N3O5S4
• Molecular Weight: 1236.87 g/mol
• Exact Mass: 1235.63
• IUPAC Name: (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(-c4c(-c5ccc(-c6ccc(OCCCCCC)cc6OCCCCCC)cc5)c(CC(CC)CCCC)c5cc(-c6ccc(C)cc6OCCCCCC)ccn45)s3)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C74H97N3O5S4/c1-9-16-21-25-26-27-43-77-72(79)70(86-74(77)83)73-75(15-7)71(78)67(85-73)52-59-38-41-66(84-59)69-68(56-35-33-55(34-36-56)60-40-37-58(80-45-28-22-17-10-2)51-65(60)82-47-30-24-19-12-4)62(49-54(14-6)31-20-13-5)63-50-57(42-44-76(63)69)61-39-32-53(8)48-64(61)81-46-29-23-18-11-3/h32-42,44,48,50-52,54H,9-31,43,45-47,49H2,1-8H3/b67-52-,73-70+
• InChIKey: BKTMGOYDCAZPPW-CPDYOMCMSA-N
• XLogP: 20.01
• TPSA: 74.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.87
LogP ≤ 5	20.01
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 130310504) is (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)/C(=c2\s/c(=C\c3ccc(-c4c(-c5ccc(-c6ccc(OCCCCCC)cc6OCCCCCC)cc5)c(CC(CC)CCCC)c5cc(-c6ccc(C)cc6OCCCCCC)ccn45)s3)c(=O)n2CC)SC1=S.

What is the InChIKey of (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is BKTMGOYDCAZPPW-CPDYOMCMSA-N. The full InChI is InChI=1S/C74H97N3O5S4/c1-9-16-21-25-26-27-43-77-72(79)70(86-74(77)83)73-75(15-7)71(78)67(85-73)52-59-38-41-66(84-59)69-68(56-35-33-55(34-36-56)60-40-37-58(80-45-28-22-17-10-2)51-65(60)82-47-30-24-19-12-4)62(49-54(14-6)31-20-13-5)63-50-57(42-44-76(63)69)61-39-32-53(8)48-64(61)81-46-29-23-18-11-3/h32-42,44,48,50-52,54H,9-31,43,45-47,49H2,1-8H3/b67-52-,73-70+.

What are the key properties of (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?

(2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 1236.87 g/mol, XLogP of 20.01, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).