2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C13H13N3O5S — CID 136927779

IUPAC2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)ccc1O
InChIInChI=1S/C13H13N3O5S/c1-21-9-4-7(2-3-8(9)17)6-14-16-13-15-12(20)10(22-13)5-11(18)19/h2-4,6,10,17H,5H2,1H3,(H,18,19)(H,15,16,20)/b14-6-
InChIKeyJDQHAKNYMPBAMS-NSIKDUERSA-N
MW323.33 g/mol
LogP0.80
Rot. Bonds5

About 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136927779) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136927779
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1cc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)ccc1O
InChIInChI=1S/C13H13N3O5S/c1-21-9-4-7(2-3-8(9)17)6-14-16-13-15-12(20)10(22-13)5-11(18)19/h2-4,6,10,17H,5H2,1H3,(H,18,19)(H,15,16,20)/b14-6-
InChIKeyJDQHAKNYMPBAMS-NSIKDUERSA-N
XLogP0.80
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(3,4-Dimethoxybenzylidene)hydrazono] thiazolidin-4-one
CID 135454338
(2Z)-5-(4-fluorobenzyl)-2-[(2E)-(4-hydroxy-3-methoxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-4-ol
CID 135460476
2-[(2Z)-2-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135455112
[(2E)-2-((2E)-{3-[(2-chlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497992
{2-[(3-Ethoxy-4-{[(4-methylphenyl)sulfonyl]oxy}benzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135433283
2-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135439729
(2Z)-5-benzyl-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135460516
[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497954
(E)-2-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)-5-phenylthiazol-4(5H)-one
CID 135510949
2-{N'-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-hydrazino}-4-oxo-5,6-dihydro-4H-[1,3]thiazine-6-carboxylic acid
CID 135521514
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135541139
4-Hydroxy-3,5-dimethoxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135519180

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136927779) is 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1cc(/C=N\N=C2\NC(=O)C(CC(=O)O)S2)ccc1O.
What is the InChIKey of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is JDQHAKNYMPBAMS-NSIKDUERSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-21-9-4-7(2-3-8(9)17)6-14-16-13-15-12(20)10(22-13)5-11(18)19/h2-4,6,10,17H,5H2,1H3,(H,18,19)(H,15,16,20)/b14-6-.
What are the key properties of 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 323.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136927779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).