methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C21H19N3O3S — CID 139214743

IUPACmethyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H19N3O3S/c1-15(17-11-7-4-8-12-17)22-23-21-24(14-16-9-5-3-6-10-16)20(26)18(28-21)13-19(25)27-2/h3-13H,14H2,1-2H3/b18-13-,22-15+,23-21-
InChIKeyDYFYFZDMWXVHCL-RPDBWXIJSA-N
MW393.47 g/mol
LogP3.60
Rot. Bonds5

About methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139214743) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139214743
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Namemethyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H19N3O3S/c1-15(17-11-7-4-8-12-17)22-23-21-24(14-16-9-5-3-6-10-16)20(26)18(28-21)13-19(25)27-2/h3-13H,14H2,1-2H3/b18-13-,22-15+,23-21-
InChIKeyDYFYFZDMWXVHCL-RPDBWXIJSA-N
XLogP3.60
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 139214743) is methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is DYFYFZDMWXVHCL-RPDBWXIJSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-15(17-11-7-4-8-12-17)22-23-21-24(14-16-9-5-3-6-10-16)20(26)18(28-21)13-19(25)27-2/h3-13H,14H2,1-2H3/b18-13-,22-15+,23-21-.
What are the key properties of methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 393.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-3-benzyl-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139214743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).