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

C65H85N3O4S3 — CID 130310505

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

(2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 130310505) has the molecular formula C65H85N3O4S3 and a molecular weight of 1068.61 g/mol. Its IUPAC name is (2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 130310505
• Molecular Formula: C65H85N3O4S3
• Molecular Weight: 1068.61 g/mol
• Exact Mass: 1067.57
• IUPAC Name: (2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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\c3c(-c4ccc(-c5ccc(OCCCCCC)cc5OCCCCCC)cc4)c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5C)ccn34)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C65H85N3O4S3/c1-9-15-19-22-23-24-37-68-63(70)61(75-65(68)73)64-66(14-6)62(69)59(74-64)45-57-60(55(42-48(13-5)27-18-12-4)56-43-51(36-38-67(56)57)53-34-28-46(7)41-47(53)8)50-31-29-49(30-32-50)54-35-33-52(71-39-25-20-16-10-2)44-58(54)72-40-26-21-17-11-3/h28-36,38,41,43-45,48H,9-27,37,39-40,42H2,1-8H3/b59-45-,64-61+
• InChIKey: JSHDEAJSGLUJSV-BYVIKHKPSA-N
• XLogP: 16.64
• TPSA: 65.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.61
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-yl]methylidene]-3-ethyl-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 130310505) is (2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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\c3c(-c4ccc(-c5ccc(OCCCCCC)cc5OCCCCCC)cc4)c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5C)ccn34)c(=O)n2CC)SC1=S.

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

The InChIKey is JSHDEAJSGLUJSV-BYVIKHKPSA-N. The full InChI is InChI=1S/C65H85N3O4S3/c1-9-15-19-22-23-24-37-68-63(70)61(75-65(68)73)64-66(14-6)62(69)59(74-64)45-57-60(55(42-48(13-5)27-18-12-4)56-43-51(36-38-67(56)57)53-34-28-46(7)41-47(53)8)50-31-29-49(30-32-50)54-35-33-52(71-39-25-20-16-10-2)44-58(54)72-40-26-21-17-11-3/h28-36,38,41,43-45,48H,9-27,37,39-40,42H2,1-8H3/b59-45-,64-61+.

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

(2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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 1068.61 g/mol, XLogP of 16.64, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-7-(2,4-dimethylphenyl)-1-(2-ethylhexyl)indolizin-3-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 130310505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).