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

C22H19N3O3S — CID 139218565

IUPACmethyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C(C)=C\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C22H19N3O3S/c1-16(13-17-9-5-3-6-10-17)15-23-24-22-25(18-11-7-4-8-12-18)21(27)19(29-22)14-20(26)28-2/h3-15H,1-2H3/b16-13+,19-14-,23-15+,24-22-
InChIKeyCFAXJLJWWCGSQC-JQHQEMRDSA-N
MW405.48 g/mol
LogP4.27
Rot. Bonds5

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

methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139218565) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139218565
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Namemethyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C(C)=C\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C22H19N3O3S/c1-16(13-17-9-5-3-6-10-17)15-23-24-22-25(18-11-7-4-8-12-18)21(27)19(29-22)14-20(26)28-2/h3-15H,1-2H3/b16-13+,19-14-,23-15+,24-22-
InChIKeyCFAXJLJWWCGSQC-JQHQEMRDSA-N
XLogP4.27
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.27
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)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of 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) is methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\N=C\C(C)=C\c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is CFAXJLJWWCGSQC-JQHQEMRDSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-16(13-17-9-5-3-6-10-17)15-23-24-22-25(18-11-7-4-8-12-18)21(27)19(29-22)14-20(26)28-2/h3-15H,1-2H3/b16-13+,19-14-,23-15+,24-22-.
What are the key properties of methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 405.48 g/mol, XLogP of 4.27, 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)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139218565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).