methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C11H9N3O4S — CID 135402708

IUPACmethyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/N=C/c2ccco2)NC1=O
InChIInChI=1S/C11H9N3O4S/c1-17-9(15)5-8-10(16)13-11(19-8)14-12-6-7-3-2-4-18-7/h2-6H,1H3,(H,13,14,16)/b8-5+,12-6+
InChIKeyYFOZUDKKWUICEN-TUXZCDOTSA-N
MW279.28 g/mol
LogP0.89
Rot. Bonds3

About methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 135402708) has the molecular formula C11H9N3O4S and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID135402708
Molecular FormulaC11H9N3O4S
Molecular Weight279.28 g/mol
Exact Mass279.03
IUPAC Namemethyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N/N=C/c2ccco2)NC1=O
InChIInChI=1S/C11H9N3O4S/c1-17-9(15)5-8-10(16)13-11(19-8)14-12-6-7-3-2-4-18-7/h2-6H,1H3,(H,13,14,16)/b8-5+,12-6+
InChIKeyYFOZUDKKWUICEN-TUXZCDOTSA-N
XLogP0.89
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 135402708) is methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N/N=C/c2ccco2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is YFOZUDKKWUICEN-TUXZCDOTSA-N. The full InChI is InChI=1S/C11H9N3O4S/c1-17-9(15)5-8-10(16)13-11(19-8)14-12-6-7-3-2-4-18-7/h2-6H,1H3,(H,13,14,16)/b8-5+,12-6+.
What are the key properties of methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 279.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 135402708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).