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

C13H12ClN3O3S — CID 136952857

IUPAC2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O3S/c1-7(8-4-2-3-5-9(8)14)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7-
InChIKeyNXKJUXQYNGAMOB-APSNUPSMSA-N
MW325.78 g/mol
LogP2.13
Rot. Bonds4

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

2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136952857) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136952857
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1Cl
InChIInChI=1S/C13H12ClN3O3S/c1-7(8-4-2-3-5-9(8)14)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7-
InChIKeyNXKJUXQYNGAMOB-APSNUPSMSA-N
XLogP2.13
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-1(2H)-naphthalenylidenehydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136076417
(Z)-4-oxo-2-(2-(1-phenylethylidene)hydrazinyl)-5,6-dihydro-4H-1,3-thiazine-6-carboxylic acid
CID 135517156
2-[2-[1-(2-Chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527951
4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazinane-6-carboxylic acid
CID 136948146
2-[(2Z)-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135473165
(2-{[1-(4-Fluorophenyl)ethylidene]hydrazono}-4-hydroxy-2,5-dihydro-1,3-thiazol-5-yl)acetic acid
CID 135713834
4-oxo-2-[(Z)-(1-phenylethylidene)hydrazino]-4,5-dihydro-6H-1,3-thiazine-6-carboxylic acid
CID 137224720
{(2Z)-2-[(2E)-(2-chlorobenzylidene)hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135473174
(4-Oxo-2-((1-phenyl-ethylidene)-hydrazono)-thiazolidin-5-YL)-acetic acid
CID 135501469
2-((E)-2-((E)-(2-chlorobenzylidene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
CID 135713836
2-{[1-(4-Chlorophenyl)ethylidene]hydrazono}-4-oxo-1,3-thiazinane-6-carboxylic acid
CID 135893772
{2-[(2,3-Dichlorobenzylidene)hydrazono]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500777

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136952857) is 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N/N=C1\NC(=O)C(CC(=O)O)S1)c1ccccc1Cl.
What is the InChIKey of 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is NXKJUXQYNGAMOB-APSNUPSMSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7(8-4-2-3-5-9(8)14)16-17-13-15-12(20)10(21-13)6-11(18)19/h2-5,10H,6H2,1H3,(H,18,19)(H,15,17,20)/b16-7-.
What are the key properties of 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(Z)-1-(2-chlorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136952857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).