[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate

C19H21N3O6S — CID 172924454

IUPAC[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OC(=O)C(C)C
InChIInChI=1S/C19H21N3O6S/c1-5-27-14-8-12(6-7-13(14)28-18(25)11(2)3)10-20-22-19-21-17(24)15(29-19)9-16(23)26-4/h6-11H,5H2,1-4H3,(H,21,22,24)/b15-9+,20-10?
InChIKeyRFEZLZLXVSENGG-IHXCVFSQSA-N
MW419.46 g/mol
LogP2.26
Rot. Bonds7

About [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate

[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate (PubChem CID 172924454) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
PubChem CID172924454
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OC(=O)C(C)C
InChIInChI=1S/C19H21N3O6S/c1-5-27-14-8-12(6-7-13(14)28-18(25)11(2)3)10-20-22-19-21-17(24)15(29-19)9-16(23)26-4/h6-11H,5H2,1-4H3,(H,21,22,24)/b15-9+,20-10?
InChIKeyRFEZLZLXVSENGG-IHXCVFSQSA-N
XLogP2.26
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] propanoate
CID 172926134
methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925513
methyl (2E)-2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
methyl (2E)-2-[(2Z)-2-[(4-methoxy-3-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925734
methyl (2E)-2-[(2Z)-2-[[3-(ethoxymethyl)-4-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925356
methyl (2E)-2-[(2Z)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925664
propan-2-yl 2-[2-methoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 172926530
methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate
CID 172926511
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 172926527

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate (CID 172924454) is [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OC(=O)C(C)C.
What is the InChIKey of [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate?
The InChIKey is RFEZLZLXVSENGG-IHXCVFSQSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-5-27-14-8-12(6-7-13(14)28-18(25)11(2)3)10-20-22-19-21-17(24)15(29-19)9-16(23)26-4/h6-11H,5H2,1-4H3,(H,21,22,24)/b15-9+,20-10?.
What are the key properties of [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate?
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate has a molecular weight of 419.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 172924454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).