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

C13H13N3O5S — CID 135589085

IUPAC2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O5S/c1-6(8-3-2-7(17)4-9(8)18)15-16-13-14-12(21)10(22-13)5-11(19)20/h2-4,10,17-18H,5H2,1H3,(H,19,20)(H,14,16,21)/b15-6-
InChIKeyASTQZAVMJUHWBB-UUASQNMZSA-N
MW323.33 g/mol
LogP0.88
Rot. Bonds4

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

2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135589085) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135589085
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O5S/c1-6(8-3-2-7(17)4-9(8)18)15-16-13-14-12(21)10(22-13)5-11(19)20/h2-4,10,17-18H,5H2,1H3,(H,19,20)(H,14,16,21)/b15-6-
InChIKeyASTQZAVMJUHWBB-UUASQNMZSA-N
XLogP0.88
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2E,5R)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136806563
2-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-[(2E,5R)-4-oxo-2-[(E)-1-(3,4,5-trimethoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 172919382
2-[(2E)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137249079
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135589085) is 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccc(O)cc1O.
What is the InChIKey of 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is ASTQZAVMJUHWBB-UUASQNMZSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-6(8-3-2-7(17)4-9(8)18)15-16-13-14-12(21)10(22-13)5-11(19)20/h2-4,10,17-18H,5H2,1H3,(H,19,20)(H,14,16,21)/b15-6-.
What are the key properties of 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 323.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135589085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).