methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C20H23N3O5S — CID 172925500

IUPACmethyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(OC)c1OCCC
InChIInChI=1S/C20H23N3O5S/c1-5-7-14-9-13(10-15(26-3)18(14)28-8-6-2)12-21-23-20-22-19(25)16(29-20)11-17(24)27-4/h5,9-12H,1,6-8H2,2-4H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyKMVPRFWVCNZVMG-WNRROJSISA-N
MW417.49 g/mol
LogP2.82
Rot. Bonds9

About methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172925500) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172925500
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESC=CCc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(OC)c1OCCC
InChIInChI=1S/C20H23N3O5S/c1-5-7-14-9-13(10-15(26-3)18(14)28-8-6-2)12-21-23-20-22-19(25)16(29-20)11-17(24)27-4/h5,9-12H,1,6-8H2,2-4H3,(H,22,23,25)/b16-11+,21-12?
InChIKeyKMVPRFWVCNZVMG-WNRROJSISA-N
XLogP2.82
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[4-oxo-2-[(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 135495921
methyl (2E)-2-[(2Z)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925664
methyl (2E)-2-[(2Z)-2-[(3,5-difluoro-4-hexoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924964
methyl (2E)-2-[(2Z)-2-[(3-butoxy-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924814
2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
CID 172925853
[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl]boronic acid
CID 172926919
methyl (2E)-2-[(2Z)-2-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925840
methyl (2E)-2-[(2Z)-2-[(3,5-dibromo-2-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926441
methyl (2E)-2-[(2Z)-2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925673
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-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924369
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926492

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172925500) is methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is C=CCc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(OC)c1OCCC.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is KMVPRFWVCNZVMG-WNRROJSISA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-5-7-14-9-13(10-15(26-3)18(14)28-8-6-2)12-21-23-20-22-19(25)16(29-20)11-17(24)27-4/h5,9-12H,1,6-8H2,2-4H3,(H,22,23,25)/b16-11+,21-12?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 417.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-[(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172925500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).