2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H19N3O5S — CID 135500824

IUPAC2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-8-7-14(9-16(15)28-12-13-5-3-2-4-6-13)11-21-23-20-22-19(26)17(29-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeyKTYKTOYUSLOGIA-SRZZPIQSSA-N
MW413.46 g/mol
LogP2.67
Rot. Bonds8

About 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135500824) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135500824
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCOc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OCc1ccccc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-8-7-14(9-16(15)28-12-13-5-3-2-4-6-13)11-21-23-20-22-19(26)17(29-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/b21-11+
InChIKeyKTYKTOYUSLOGIA-SRZZPIQSSA-N
XLogP2.67
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-5-(4-fluorobenzyl)-2-[(2E)-(4-hydroxy-3-methoxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-4-ol
CID 135460476
(Z)-2-((Z)-(4-Ethoxy-3-methoxybenzoylidine)hydrazono)thiazolidine-4-one (17)
CID 136161879
(2E)-2-{(2E)-[4-(benzyloxy)-3-methoxybenzylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135628897
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)-[3-(4-methoxyphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135433340
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135500824) is 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1OCc1ccccc1.
What is the InChIKey of 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is KTYKTOYUSLOGIA-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-15-8-7-14(9-16(15)28-12-13-5-3-2-4-6-13)11-21-23-20-22-19(26)17(29-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/b21-11+.
What are the key properties of 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 413.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135500824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).