methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C15H11N3O4S — CID 172926733

IUPACmethyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccoc3c2)NC1=O
InChIInChI=1S/C15H11N3O4S/c1-21-13(19)7-12-14(20)17-15(23-12)18-16-8-9-2-3-10-4-5-22-11(10)6-9/h2-8H,1H3,(H,17,18,20)/b12-7+,16-8?
InChIKeyFTJFGRKDVJYTIK-AIFFOBMGSA-N
MW329.34 g/mol
LogP2.04
Rot. Bonds3

About methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926733) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID172926733
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Namemethyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccoc3c2)NC1=O
InChIInChI=1S/C15H11N3O4S/c1-21-13(19)7-12-14(20)17-15(23-12)18-16-8-9-2-3-10-4-5-22-11(10)6-9/h2-8H,1H3,(H,17,18,20)/b12-7+,16-8?
InChIKeyFTJFGRKDVJYTIK-AIFFOBMGSA-N
XLogP2.04
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.04
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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Related Compounds

methyl (2E)-2-[(2Z)-4-oxo-2-[(1-propan-2-ylindol-6-yl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 172926192
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2E)-2-[(2Z)-2-[[4-(bromomethyl)-3-fluorophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172927141
methyl (2E)-2-[(2Z)-2-(1-benzofuran-4-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926266
methyl (2E)-2-[(2Z)-2-[[4-(4-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924709
methyl (2E)-2-[(2Z)-2-[(3-chloro-4-fluorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924409
methyl (2Z)-2-[2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 136792498
ethyl 5-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
CID 172926879
methyl (2E)-2-[(2Z)-2-[(3-bromo-4-methylsulfanylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926697
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-fluoro-4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924579
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-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926733) is methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\N=Cc2ccc3ccoc3c2)NC1=O.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is FTJFGRKDVJYTIK-AIFFOBMGSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-21-13(19)7-12-14(20)17-15(23-12)18-16-8-9-2-3-10-4-5-22-11(10)6-9/h2-8H,1H3,(H,17,18,20)/b12-7+,16-8?.
What are the key properties of methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 329.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-(1-benzofuran-6-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).