ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C24H24N4O4S — CID 135707035

IUPACethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C\C(C)=C/c3ccccc3)NC2=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-21(29)14-20-22(30)27-24(33-20)28-25-15-16(2)13-17-7-5-4-6-8-17/h4-13,15,20H,3,14H2,1-2H3,(H,26,29)(H,27,28,30)/b16-13-,25-15-
InChIKeyPLQPKASIHVLNOG-TWQQDWMESA-N
MW464.55 g/mol
LogP3.87
Rot. Bonds8

About ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 135707035) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID135707035
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Nameethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C\C(C)=C/c3ccccc3)NC2=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-21(29)14-20-22(30)27-24(33-20)28-25-15-16(2)13-17-7-5-4-6-8-17/h4-13,15,20H,3,14H2,1-2H3,(H,26,29)(H,27,28,30)/b16-13-,25-15-
InChIKeyPLQPKASIHVLNOG-TWQQDWMESA-N
XLogP3.87
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487
N-(4-acetylphenyl)-2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135457282
ethyl 4-[[2-[(2E)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135706997
(2Z)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135757284
ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 146674430
N-(4-ethoxyphenyl)-2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135827805
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135689425
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135711822
2-[2-(ethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135510892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 135707035) is ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C\C(C)=C/c3ccccc3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is PLQPKASIHVLNOG-TWQQDWMESA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-3-32-23(31)18-9-11-19(12-10-18)26-21(29)14-20-22(30)27-24(33-20)28-25-15-16(2)13-17-7-5-4-6-8-17/h4-13,15,20H,3,14H2,1-2H3,(H,26,29)(H,27,28,30)/b16-13-,25-15-.
What are the key properties of ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 464.55 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2E)-2-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135707035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).