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

C70H81N3O3S4 — CID 130310541

IUPAC(5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(/C=C4\CN(C)/C(=C5\CN(CCCCCC)C(=S)S5)S4)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C70H81N3O3S4/c1-9-15-20-24-40-72-50-65(80-70(72)77)69-71(8)49-58(79-69)48-57-35-38-64(78-57)68-67(54-32-30-53(31-33-54)59-37-34-56(74-42-25-21-16-10-2)47-63(59)76-44-27-23-18-12-4)66(52(14-6)28-19-13-5)61-46-55(39-41-73(61)68)60-36-29-51(7)45-62(60)75-43-26-22-17-11-3/h3,29-39,41,45-48,52H,9-10,12-16,18-21,23-25,27-28,40,42,44,49-50H2,1-2,4-8H3/b58-48+,69-65-
InChIKeyPZBYQYWMCZVYEE-ZDMFUQGMSA-N
MW1140.70 g/mol
LogP19.66
Rot. Bonds28

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

(5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione (PubChem CID 130310541) has the molecular formula C70H81N3O3S4 and a molecular weight of 1140.70 g/mol. Its IUPAC name is (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name(5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione
PubChem CID130310541
Molecular FormulaC70H81N3O3S4
Molecular Weight1140.70 g/mol
Exact Mass1139.52
IUPAC Name(5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione
SMILESC#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(/C=C4\CN(C)/C(=C5\CN(CCCCCC)C(=S)S5)S4)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1
InChIInChI=1S/C70H81N3O3S4/c1-9-15-20-24-40-72-50-65(80-70(72)77)69-71(8)49-58(79-69)48-57-35-38-64(78-57)68-67(54-32-30-53(31-33-54)59-37-34-56(74-42-25-21-16-10-2)47-63(59)76-44-27-23-18-12-4)66(52(14-6)28-19-13-5)61-46-55(39-41-73(61)68)60-36-29-51(7)45-62(60)75-43-26-22-17-11-3/h3,29-39,41,45-48,52H,9-10,12-16,18-21,23-25,27-28,40,42,44,49-50H2,1-2,4-8H3/b58-48+,69-65-
InChIKeyPZBYQYWMCZVYEE-ZDMFUQGMSA-N
XLogP19.66
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.70
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione?
The IUPAC name of (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione (CID 130310541) is (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione.
What is the SMILES notation for (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione?
The canonical SMILES for (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione is C#CC#CC#COc1cc(C)ccc1-c1ccn2c(-c3ccc(/C=C4\CN(C)/C(=C5\CN(CCCCCC)C(=S)S5)S4)s3)c(-c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c(C(CC)CCCC)c2c1.
What is the InChIKey of (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione?
The InChIKey is PZBYQYWMCZVYEE-ZDMFUQGMSA-N. The full InChI is InChI=1S/C70H81N3O3S4/c1-9-15-20-24-40-72-50-65(80-70(72)77)69-71(8)49-58(79-69)48-57-35-38-64(78-57)68-67(54-32-30-53(31-33-54)59-37-34-56(74-42-25-21-16-10-2)47-63(59)76-44-27-23-18-12-4)66(52(14-6)28-19-13-5)61-46-55(39-41-73(61)68)60-36-29-51(7)45-62(60)75-43-26-22-17-11-3/h3,29-39,41,45-48,52H,9-10,12-16,18-21,23-25,27-28,40,42,44,49-50H2,1-2,4-8H3/b58-48+,69-65-.
What are the key properties of (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione?
(5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione has a molecular weight of 1140.70 g/mol, XLogP of 19.66, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5E)-5-[[5-[2-[4-(2,4-dihexoxyphenyl)phenyl]-1-heptan-3-yl-7-(2-hexa-1,3,5-triynoxy-4-methylphenyl)indolizin-3-yl]thiophen-2-yl]methylidene]-3-methyl-1,3-thiazolidin-2-ylidene]-3-hexyl-1,3-thiazolidine-2-thione is sourced from PubChem (CID 130310541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).