methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H18N4O6S — CID 172925513

IUPACmethyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OCC(N)=O
InChIInChI=1S/C17H18N4O6S/c1-3-26-12-6-10(4-5-11(12)27-9-14(18)22)8-19-21-17-20-16(24)13(28-17)7-15(23)25-2/h4-8H,3,9H2,1-2H3,(H2,18,22)(H,20,21,24)/b13-7+,19-8?
InChIKeyBAQZEGQWXVAJHM-YUETYWHYSA-N
MW406.42 g/mol
LogP0.56
Rot. Bonds8

About methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925513) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925513
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OCC(N)=O
InChIInChI=1S/C17H18N4O6S/c1-3-26-12-6-10(4-5-11(12)27-9-14(18)22)8-19-21-17-20-16(24)13(28-17)7-15(23)25-2/h4-8H,3,9H2,1-2H3,(H2,18,22)(H,20,21,24)/b13-7+,19-8?
InChIKeyBAQZEGQWXVAJHM-YUETYWHYSA-N
XLogP0.56
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924390
[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] 2-methylpropanoate
CID 172924454
[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-[(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 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
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 (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-[[4-methoxy-3-(trifluoromethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926983
methyl 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925513) is methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OCC(N)=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BAQZEGQWXVAJHM-YUETYWHYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-3-26-12-6-10(4-5-11(12)27-9-14(18)22)8-19-21-17-20-16(24)13(28-17)7-15(23)25-2/h4-8H,3,9H2,1-2H3,(H2,18,22)(H,20,21,24)/b13-7+,19-8?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 406.42 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).