ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C17H17N5O5S2 — CID 146674430

IUPACethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(=NN=C3NC(=O)CS3)NC2=O)cc1
InChIInChI=1S/C17H17N5O5S2/c1-2-27-15(26)9-3-5-10(6-4-9)18-12(23)7-11-14(25)20-17(29-11)22-21-16-19-13(24)8-28-16/h3-6,11H,2,7-8H2,1H3,(H,18,23)(H,19,21,24)(H,20,22,25)
InChIKeyYZQITBNACUIOSG-UHFFFAOYSA-N
MW435.49 g/mol
LogP0.91
Rot. Bonds6

About ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 146674430) has the molecular formula C17H17N5O5S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID146674430
Molecular FormulaC17H17N5O5S2
Molecular Weight435.49 g/mol
Exact Mass435.07
IUPAC Nameethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(=NN=C3NC(=O)CS3)NC2=O)cc1
InChIInChI=1S/C17H17N5O5S2/c1-2-27-15(26)9-3-5-10(6-4-9)18-12(23)7-11-14(25)20-17(29-11)22-21-16-19-13(24)8-28-16/h3-6,11H,2,7-8H2,1H3,(H,18,23)(H,19,21,24)(H,20,22,25)
InChIKeyYZQITBNACUIOSG-UHFFFAOYSA-N
XLogP0.91
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-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)-4-oxo-2-[(E)-(2-oxo-3-phenyl-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135711822
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
ethyl 4-[[2-[(2E)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659487
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
ethyl 4-[[2-[(2E)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135706997
N-(4-ethoxyphenyl)-2-[2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135448091
N-(4-ethoxyphenyl)-2-[(2Z,5R)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 136661837
N-(4-acetylphenyl)-2-[(2Z,5S)-2-(cycloheptylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136858491
2-[(2E,5S)-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135572168
butyl 4-[[2-(2-carbamimidoylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 154777176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 146674430) is ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2SC(=NN=C3NC(=O)CS3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is YZQITBNACUIOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S2/c1-2-27-15(26)9-3-5-10(6-4-9)18-12(23)7-11-14(25)20-17(29-11)22-21-16-19-13(24)8-28-16/h3-6,11H,2,7-8H2,1H3,(H,18,23)(H,19,21,24)(H,20,22,25).
What are the key properties of ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 435.49 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 146674430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).