methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H17Br2N3O5S — CID 172926413

IUPACmethyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)c(Br)c(Br)c1OCC
InChIInChI=1S/C17H17Br2N3O5S/c1-4-26-10-6-9(13(18)14(19)15(10)27-5-2)8-20-22-17-21-16(24)11(28-17)7-12(23)25-3/h6-8H,4-5H2,1-3H3,(H,21,22,24)/b11-7+,20-8?
InChIKeyCNLSARXWULDQLX-SCESDABTSA-N
MW535.21 g/mol
LogP3.62
Rot. Bonds7

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

methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926413) has the molecular formula C17H17Br2N3O5S and a molecular weight of 535.21 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926413
Molecular FormulaC17H17Br2N3O5S
Molecular Weight535.21 g/mol
Exact Mass532.93
IUPAC Namemethyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)c(Br)c(Br)c1OCC
InChIInChI=1S/C17H17Br2N3O5S/c1-4-26-10-6-9(13(18)14(19)15(10)27-5-2)8-20-22-17-21-16(24)11(28-17)7-12(23)25-3/h6-8H,4-5H2,1-3H3,(H,21,22,24)/b11-7+,20-8?
InChIKeyCNLSARXWULDQLX-SCESDABTSA-N
XLogP3.62
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926538
methyl (2E)-2-[(2Z)-2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925822
methyl (2E)-2-[(2Z)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924395
methyl (2E)-2-[(2Z)-2-[(2-ethoxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924823
methyl (2E)-2-[(2Z)-2-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925832
methyl (2E)-2-[(2Z)-2-[(3,5-dibromo-2-propoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926441
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-[(6-ethoxy-2,3,4-trifluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927283
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
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927245
methyl (2E)-2-[(2Z)-2-[(5-bromo-2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172925877

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926413) is methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)c(Br)c(Br)c1OCC.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is CNLSARXWULDQLX-SCESDABTSA-N. The full InChI is InChI=1S/C17H17Br2N3O5S/c1-4-26-10-6-9(13(18)14(19)15(10)27-5-2)8-20-22-17-21-16(24)11(28-17)7-12(23)25-3/h6-8H,4-5H2,1-3H3,(H,21,22,24)/b11-7+,20-8?.
What are the key properties of methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 535.21 g/mol, XLogP of 3.62, 7 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-[(2,3-dibromo-4,5-diethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).