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

C20H17N3O3S — CID 139214745

IUPACmethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H17N3O3S/c1-14(15-9-5-3-6-10-15)21-22-20-23(16-11-7-4-8-12-16)19(25)17(27-20)13-18(24)26-2/h3-13H,1-2H3/b17-13-,21-14+,22-20-
InChIKeyLSCQFEUZPSXNCL-JIGXLTOQSA-N
MW379.44 g/mol
LogP3.60
Rot. Bonds4

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

methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139214745) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139214745
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C20H17N3O3S/c1-14(15-9-5-3-6-10-15)21-22-20-23(16-11-7-4-8-12-16)19(25)17(27-20)13-18(24)26-2/h3-13H,1-2H3/b17-13-,21-14+,22-20-
InChIKeyLSCQFEUZPSXNCL-JIGXLTOQSA-N
XLogP3.60
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
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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Related Compounds

(Z)-3-phenyl-2-((Z)-(1-(p-tolyl)ethylidene)hydrazono)thiazolidin-4-one
CID 6374159
methyl (2Z)-2-[(2E)-2-[(E)-(4-dimethylaminophenyl)methylenehydrazono]-4-oxo-thiazolidin-5-ylidene]acetate
CID 135515607
methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 166630016
methyl (2Z)-2-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 5712613
ethyl (2Z)-2-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 178293783
Methyl 2-[(Z)-3-benzyl-4-oxo-2-((Z)-(1-phenylethylidene)hydrazono)thiazolidin-5-ylidene]acetate
CID 139214743
methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
CID 139218560
methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139218565
methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-hex-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139218566
methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-but-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139218569
methyl (2Z)-2-[(2Z)-2-[(E)-2-methylpropylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139218572
methyl (2Z)-2-[(2Z)-2-[(E)-2-methylbutylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 139218575

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 139214745) is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\N=C(/C)c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is LSCQFEUZPSXNCL-JIGXLTOQSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-14(15-9-5-3-6-10-15)21-22-20-23(16-11-7-4-8-12-16)19(25)17(27-20)13-18(24)26-2/h3-13H,1-2H3/b17-13-,21-14+,22-20-.
What are the key properties of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 379.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139214745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).