(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C29H39N3O2S — CID 135711096

IUPAC(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C29H39N3O2S/c1-3-5-7-8-9-10-20-34-26-18-16-25(17-19-26)22-30-32-29-31-28(33)27(35-29)21-24-14-12-23(13-15-24)11-6-4-2/h12-19,22,27H,3-11,20-21H2,1-2H3,(H,31,32,33)
InChIKeyWMXRMXPHVBHUAK-UHFFFAOYSA-N
MW493.72 g/mol
LogP6.93
Rot. Bonds15

About (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135711096) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135711096
Molecular FormulaC29H39N3O2S
Molecular Weight493.72 g/mol
Exact Mass493.28
IUPAC Name(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C29H39N3O2S/c1-3-5-7-8-9-10-20-34-26-18-16-25(17-19-26)22-30-32-29-31-28(33)27(35-29)21-24-14-12-23(13-15-24)11-6-4-2/h12-19,22,27H,3-11,20-21H2,1-2H3,(H,31,32,33)
InChIKeyWMXRMXPHVBHUAK-UHFFFAOYSA-N
XLogP6.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136704964
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135533365
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135576445
(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136862612
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 136695976
(2E)-5-methyl-2-[(E)-(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628343
(2Z)-2-[(4-heptoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135850652
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135645351

Frequently Asked Questions

What is the IUPAC name of (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135711096) is (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1.
What is the InChIKey of (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is WMXRMXPHVBHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-3-5-7-8-9-10-20-34-26-18-16-25(17-19-26)22-30-32-29-31-28(33)27(35-29)21-24-14-12-23(13-15-24)11-6-4-2/h12-19,22,27H,3-11,20-21H2,1-2H3,(H,31,32,33).
What are the key properties of (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 493.72 g/mol, XLogP of 6.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135711096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).