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

C62H79N3O5S3 — CID 130310518

IUPAC(2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3/C=c3/s/c(=C4/SC(=S)N(C)C4=O)n(C)c3=O)cc2)c(OCCCCCC)c1
InChIInChI=1S/C62H79N3O5S3/c1-9-14-18-21-35-68-48-30-32-49(55(41-48)70-37-23-20-16-11-3)45-26-28-46(29-27-45)57-51(39-44(13-5)24-17-12-4)52-40-47(50-31-25-43(6)38-54(50)69-36-22-19-15-10-2)33-34-65(52)53(57)42-56-59(66)63(7)61(72-56)58-60(67)64(8)62(71)73-58/h25-34,38,40-42,44H,9-24,35-37,39H2,1-8H3/b56-42+,61-58+
InChIKeyOZHSDMYQWLBKIJ-JNYUCDHESA-N
MW1042.53 g/mol
LogP15.07
Rot. Bonds28

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

(2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 130310518) has the molecular formula C62H79N3O5S3 and a molecular weight of 1042.53 g/mol. Its IUPAC name is (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
PubChem CID130310518
Molecular FormulaC62H79N3O5S3
Molecular Weight1042.53 g/mol
Exact Mass1041.52
IUPAC Name(2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3/C=c3/s/c(=C4/SC(=S)N(C)C4=O)n(C)c3=O)cc2)c(OCCCCCC)c1
InChIInChI=1S/C62H79N3O5S3/c1-9-14-18-21-35-68-48-30-32-49(55(41-48)70-37-23-20-16-11-3)45-26-28-46(29-27-45)57-51(39-44(13-5)24-17-12-4)52-40-47(50-31-25-43(6)38-54(50)69-36-22-19-15-10-2)33-34-65(52)53(57)42-56-59(66)63(7)61(72-56)58-60(67)64(8)62(71)73-58/h25-34,38,40-42,44H,9-24,35-37,39H2,1-8H3/b56-42+,61-58+
InChIKeyOZHSDMYQWLBKIJ-JNYUCDHESA-N
XLogP15.07
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.53
LogP ≤ 515.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 130310518) is (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is CCCCCCOc1ccc(-c2ccc(-c3c(CC(CC)CCCC)c4cc(-c5ccc(C)cc5OCCCCCC)ccn4c3/C=c3/s/c(=C4/SC(=S)N(C)C4=O)n(C)c3=O)cc2)c(OCCCCCC)c1.
What is the InChIKey of (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is OZHSDMYQWLBKIJ-JNYUCDHESA-N. The full InChI is InChI=1S/C62H79N3O5S3/c1-9-14-18-21-35-68-48-30-32-49(55(41-48)70-37-23-20-16-11-3)45-26-28-46(29-27-45)57-51(39-44(13-5)24-17-12-4)52-40-47(50-31-25-43(6)38-54(50)69-36-22-19-15-10-2)33-34-65(52)53(57)42-56-59(66)63(7)61(72-56)58-60(67)64(8)62(71)73-58/h25-34,38,40-42,44H,9-24,35-37,39H2,1-8H3/b56-42+,61-58+.
What are the key properties of (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
(2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 1042.53 g/mol, XLogP of 15.07, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-(2-ethylhexyl)-7-(2-hexoxy-4-methylphenyl)indolizin-3-yl]methylidene]-3-methyl-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).