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

C21H17N3O3S — CID 139218560

IUPACmethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C=C\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H17N3O3S/c1-27-19(25)15-18-20(26)24(17-12-6-3-7-13-17)21(28-18)23-22-14-8-11-16-9-4-2-5-10-16/h2-15H,1H3/b11-8+,18-15-,22-14+,23-21-
InChIKeyHUXCAAMMDKUTMA-IQOYKFQCSA-N
MW391.45 g/mol
LogP3.88
Rot. Bonds5

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

methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 139218560) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID139218560
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1\S/C(=N\N=C\C=C\c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H17N3O3S/c1-27-19(25)15-18-20(26)24(17-12-6-3-7-13-17)21(28-18)23-22-14-8-11-16-9-4-2-5-10-16/h2-15H,1H3/b11-8+,18-15-,22-14+,23-21-
InChIKeyHUXCAAMMDKUTMA-IQOYKFQCSA-N
XLogP3.88
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'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)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 139218560) is methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1\S/C(=N\N=C\C=C\c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is HUXCAAMMDKUTMA-IQOYKFQCSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-27-19(25)15-18-20(26)24(17-12-6-3-7-13-17)21(28-18)23-22-14-8-11-16-9-4-2-5-10-16/h2-15H,1H3/b11-8+,18-15-,22-14+,23-21-.
What are the key properties of methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
methyl (2Z)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 391.45 g/mol, XLogP of 3.88, 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)-4-oxo-3-phenyl-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 139218560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).