(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one

C66H75N3O5S3 — CID 130310539

IUPAC(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(/C=c3/s/c(=C4\SC(=S)N(CCCCCC)C4=O)n(C)c3=O)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C66H75N3O5S3/c1-9-15-20-24-38-69-64(71)62(77-66(69)75)65-67(8)63(70)59(76-65)46-56-61(50-32-30-49(31-33-50)53-36-34-52(72-40-25-21-16-10-2)45-58(53)74-42-27-23-18-12-4)60(48(14-6)28-19-13-5)55-44-51(37-39-68(55)56)54-35-29-47(7)43-57(54)73-41-26-22-17-11-3/h3,29-37,39,43-46,48H,9-10,12-16,18-21,23-25,27-28,38,40,42H2,1-2,4-8H3/b59-46+,65-62-
InChIKeyVYQMFNGCEFNJEO-MOPLVATQSA-N
MW1086.54 g/mol
LogP14.96
Rot. Bonds27

About (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one

(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one (PubChem CID 130310539) has the molecular formula C66H75N3O5S3 and a molecular weight of 1086.54 g/mol. Its IUPAC name is (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one
PubChem CID130310539
Molecular FormulaC66H75N3O5S3
Molecular Weight1086.54 g/mol
Exact Mass1085.49
IUPAC Name(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(/C=c3/s/c(=C4\SC(=S)N(CCCCCC)C4=O)n(C)c3=O)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C66H75N3O5S3/c1-9-15-20-24-38-69-64(71)62(77-66(69)75)65-67(8)63(70)59(76-65)46-56-61(50-32-30-49(31-33-50)53-36-34-52(72-40-25-21-16-10-2)45-58(53)74-42-27-23-18-12-4)60(48(14-6)28-19-13-5)55-44-51(37-39-68(55)56)54-35-29-47(7)43-57(54)73-41-26-22-17-11-3/h3,29-37,39,43-46,48H,9-10,12-16,18-21,23-25,27-28,38,40,42H2,1-2,4-8H3/b59-46+,65-62-
InChIKeyVYQMFNGCEFNJEO-MOPLVATQSA-N
XLogP14.96
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.54
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one (CID 130310539) is (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one is C#CC#CC#COc1cc(C)ccc1-c1ccn2c(/C=c3/s/c(=C4\SC(=S)N(CCCCCC)C4=O)n(C)c3=O)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.
What is the InChIKey of (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is VYQMFNGCEFNJEO-MOPLVATQSA-N. The full InChI is InChI=1S/C66H75N3O5S3/c1-9-15-20-24-38-69-64(71)62(77-66(69)75)65-67(8)63(70)59(76-65)46-56-61(50-32-30-49(31-33-50)53-36-34-52(72-40-25-21-16-10-2)45-58(53)74-42-27-23-18-12-4)60(48(14-6)28-19-13-5)55-44-51(37-39-68(55)56)54-35-29-47(7)43-57(54)73-41-26-22-17-11-3/h3,29-37,39,43-46,48H,9-10,12-16,18-21,23-25,27-28,38,40,42H2,1-2,4-8H3/b59-46+,65-62-.
What are the key properties of (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one?
(2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 1086.54 g/mol, XLogP of 14.96, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]methylidene]-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).