methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C21H27N5O4S — CID 172926029

IUPACmethyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCN1CCN(CCOc2ccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)cc2)CC1
InChIInChI=1S/C21H27N5O4S/c1-3-25-8-10-26(11-9-25)12-13-30-17-6-4-16(5-7-17)15-22-24-21-23-20(28)18(31-21)14-19(27)29-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,28)/b18-14+,22-15?
InChIKeyYMVICJIEWUWTSF-AZORJWNQSA-N
MW445.55 g/mol
LogP1.31
Rot. Bonds8

About methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926029) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926029
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Namemethyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCN1CCN(CCOc2ccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)cc2)CC1
InChIInChI=1S/C21H27N5O4S/c1-3-25-8-10-26(11-9-25)12-13-30-17-6-4-16(5-7-17)15-22-24-21-23-20(28)18(31-21)14-19(27)29-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,28)/b18-14+,22-15?
InChIKeyYMVICJIEWUWTSF-AZORJWNQSA-N
XLogP1.31
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.31
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'}

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[4-(3-methoxypropoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925614
methyl (2E)-2-[(2Z)-2-[[4-(2,2-difluoroethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926542
methyl (2E)-2-[(2Z)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
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methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
methyl (2E)-2-[(2Z)-2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926974
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-(2,5-dimethylpyrrol-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924779
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-[[4-(morpholine-4-carbonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926333
methyl (2E)-2-[(2Z)-2-[[4-(methylsulfonylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926557

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926029) is methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCN1CCN(CCOc2ccc(C=N/N=C3/NC(=O)/C(=C\C(=O)OC)S3)cc2)CC1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is YMVICJIEWUWTSF-AZORJWNQSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-25-8-10-26(11-9-25)12-13-30-17-6-4-16(5-7-17)15-22-24-21-23-20(28)18(31-21)14-19(27)29-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24,28)/b18-14+,22-15?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 445.55 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).