(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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one

C72H93N3O5S4 — CID 130310524

IUPAC(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-hexyl-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-c3ccc(/C=c4\s/c(=C5/SC(=S)N(CCCCCC)C5=O)n(CC)c4=O)s3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C72H93N3O5S4/c1-9-16-21-25-41-75-70(77)68(84-72(75)81)71-73(15-7)69(76)65(83-71)50-57-36-39-64(82-57)67-66(54-33-31-53(32-34-54)58-38-35-56(78-43-26-22-17-10-2)49-63(58)80-45-28-24-19-12-4)60(47-52(14-6)29-20-13-5)61-48-55(40-42-74(61)67)59-37-30-51(8)46-62(59)79-44-27-23-18-11-3/h30-40,42,46,48-50,52H,9-29,41,43-45,47H2,1-8H3/b65-50-,71-68+
InChIKeyNWNYFLSZFRNKJV-PJZDNBOQSA-N
MW1208.82 g/mol
LogP19.23
Rot. Bonds35

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-hexyl-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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (PubChem CID 130310524) has the molecular formula C72H93N3O5S4 and a molecular weight of 1208.82 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-hexyl-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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
PubChem CID130310524
Molecular FormulaC72H93N3O5S4
Molecular Weight1208.82 g/mol
Exact Mass1207.60
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-hexyl-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-c3ccc(/C=c4\s/c(=C5/SC(=S)N(CCCCCC)C5=O)n(CC)c4=O)s3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C72H93N3O5S4/c1-9-16-21-25-41-75-70(77)68(84-72(75)81)71-73(15-7)69(76)65(83-71)50-57-36-39-64(82-57)67-66(54-33-31-53(32-34-54)58-38-35-56(78-43-26-22-17-10-2)49-63(58)80-45-28-24-19-12-4)60(47-52(14-6)29-20-13-5)61-48-55(40-42-74(61)67)59-37-30-51(8)46-62(59)79-44-27-23-18-11-3/h30-40,42,46,48-50,52H,9-29,41,43-45,47H2,1-8H3/b65-50-,71-68+
InChIKeyNWNYFLSZFRNKJV-PJZDNBOQSA-N
XLogP19.23
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.82
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,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-hexyl-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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one (CID 130310524) 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-hexyl-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-hexyl-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-hexyl-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-c3ccc(/C=c4\s/c(=C5/SC(=S)N(CCCCCC)C5=O)n(CC)c4=O)s3)cc2)c(OCCCCCC)c1.
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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is NWNYFLSZFRNKJV-PJZDNBOQSA-N. The full InChI is InChI=1S/C72H93N3O5S4/c1-9-16-21-25-41-75-70(77)68(84-72(75)81)71-73(15-7)69(76)65(83-71)50-57-36-39-64(82-57)67-66(54-33-31-53(32-34-54)58-38-35-56(78-43-26-22-17-10-2)49-63(58)80-45-28-24-19-12-4)60(47-52(14-6)29-20-13-5)61-48-55(40-42-74(61)67)59-37-30-51(8)46-62(59)79-44-27-23-18-11-3/h30-40,42,46,48-50,52H,9-29,41,43-45,47H2,1-8H3/b65-50-,71-68+.
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-hexyl-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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 1208.82 g/mol, XLogP of 19.23, 35 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-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 130310524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).