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

C21H19Cl2N3O5S — CID 135455123

IUPAC2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2N3O5S/c1-2-30-17-7-12(10-24-26-21-25-20(29)18(32-21)9-19(27)28)3-6-16(17)31-11-13-4-5-14(22)8-15(13)23/h3-8,10,18H,2,9,11H2,1H3,(H,27,28)(H,25,26,29)/b24-10+
InChIKeyKTHJULAPAWMBGF-YSURURNPSA-N
MW496.37 g/mol
LogP4.37
Rot. Bonds9

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

2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135455123) has the molecular formula C21H19Cl2N3O5S and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135455123
Molecular FormulaC21H19Cl2N3O5S
Molecular Weight496.37 g/mol
Exact Mass495.04
IUPAC Name2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2N3O5S/c1-2-30-17-7-12(10-24-26-21-25-20(29)18(32-21)9-19(27)28)3-6-16(17)31-11-13-4-5-14(22)8-15(13)23/h3-8,10,18H,2,9,11H2,1H3,(H,27,28)(H,25,26,29)/b24-10+
InChIKeyKTHJULAPAWMBGF-YSURURNPSA-N
XLogP4.37
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.37
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'}

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Related Compounds

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-[(2Z)-2-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135439729
[2-({4-[(4-Chlorobenzyl)oxy]-3-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497954
2-[(2Z)-2-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135541139
[2-({3-[(2,4-Dichlorobenzyl)oxy]-4-methoxybenzylidene}hydrazono)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135425032
2-[(2Z)-2-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135497927
{(2E)-2-[(2E)-{4-[(2-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470672
(2E)-5-(4-chlorobenzyl)-2-[(2E)-(4-hydroxy-3-methoxybenzylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135527376
2-[2-[2-[[4-[(3-Chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid
CID 135445000
{(2E)-2-[(2E)-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135470620
{(2E)-2-[(2E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]benzylidene}hydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl}acetic acid
CID 135500799

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135455123) is 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is KTHJULAPAWMBGF-YSURURNPSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S/c1-2-30-17-7-12(10-24-26-21-25-20(29)18(32-21)9-19(27)28)3-6-16(17)31-11-13-4-5-14(22)8-15(13)23/h3-8,10,18H,2,9,11H2,1H3,(H,27,28)(H,25,26,29)/b24-10+.
What are the key properties of 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 496.37 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135455123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).