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

C13H13N3O5S — CID 135650747

IUPAC2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O5S/c1-16-12(21)10(5-11(19)20)22-13(16)15-14-6-7-2-3-8(17)4-9(7)18/h2-4,6,10,17-18H,5H2,1H3,(H,19,20)/b14-6+,15-13-
InChIKeyQFZUIBCBSXEMAY-GFJLEDHGSA-N
MW323.33 g/mol
LogP0.84
Rot. Bonds4

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

2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135650747) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135650747
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O
InChIInChI=1S/C13H13N3O5S/c1-16-12(21)10(5-11(19)20)22-13(16)15-14-6-7-2-3-8(17)4-9(7)18/h2-4,6,10,17-18H,5H2,1H3,(H,19,20)/b14-6+,15-13-
InChIKeyQFZUIBCBSXEMAY-GFJLEDHGSA-N
XLogP0.84
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.84
H-Bond Donors ≤ 53
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

{(2E)-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135648557
4-(2-((E)-2-((E)-(2-hydroxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetamido)butanoic acid
CID 135541111
2-((Z)-2-((E)-(2-hydroxybenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135602779
(2E)-2-[(Z)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135672197
2-[(2Z)-2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 166606372
{(2E)-2-[(2E)-(2,4-dihydroxybenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135643571
2-[2-[(5-Fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619812
2-[2-[(3-Fluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619856
2-[2-[(2-Fluoro-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619882
2-[2-[(3-Fluoro-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619887
2-[2-[[2-Methoxy-4-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621236
2-[2-[(3,5-Difluoro-2,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621244

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135650747) is 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CN1C(=O)C(CC(=O)O)S/C1=N\N=C\c1ccc(O)cc1O.
What is the InChIKey of 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QFZUIBCBSXEMAY-GFJLEDHGSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-16-12(21)10(5-11(19)20)22-13(16)15-14-6-7-2-3-8(17)4-9(7)18/h2-4,6,10,17-18H,5H2,1H3,(H,19,20)/b14-6+,15-13-.
What are the key properties of 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 323.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135650747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).