2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H17N3O4S — CID 135461312

IUPAC2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-3-22-11-6-4-10(5-7-11)9(2)17-18-15-16-14(21)12(23-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+
InChIKeyHGHCZAAUZKUWFF-RQZCQDPDSA-N
MW335.39 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135461312) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135461312
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O4S/c1-3-22-11-6-4-10(5-7-11)9(2)17-18-15-16-14(21)12(23-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+
InChIKeyHGHCZAAUZKUWFF-RQZCQDPDSA-N
XLogP1.87
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[1-(3-Fluoro-4-methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135433248
2-{[1-(4-Methoxy-phenyl)-eth-(E)-ylidene]-hydrazono}-4-oxo-[1,3]thiazinane-6-carboxylic acid
CID 135521544
2-{N'-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid
CID 135521514
[(2Z)-4-oxo-2-{(2E)-[4-(propan-2-yloxy)benzylidene]hydrazinylidene}-1,3-thiazolidin-5-yl]acetic acid
CID 135650291
{2-[(4-Isopropoxybenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135461315
2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carboxylic Acid
CID 135437480
{(2E)-2-[(2E)-{4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470614
{(2E)-2-[(2E)-{2-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470678
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500877
2-[1-(3-Fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135514156
(2Z)-2-[1-(3-fluoro-4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 136053610
2-[4-oxo-2-[(E)-(4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 137190766

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135461312) is 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is HGHCZAAUZKUWFF-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-3-22-11-6-4-10(5-7-11)9(2)17-18-15-16-14(21)12(23-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+.
What are the key properties of 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 335.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135461312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).