ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

C21H16F3N3O3S — CID 170454006

IUPACethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H16F3N3O3S/c1-2-30-18(28)12-17-19(29)27(16-6-4-3-5-7-16)20(31-17)26-25-13-14-8-10-15(11-9-14)21(22,23)24/h3-13H,2H2,1H3/b17-12+,25-13+,26-20-
InChIKeyMZTXZTXURZJOIU-YTIOYUFSSA-N
MW447.44 g/mol
LogP4.62
Rot. Bonds5

About ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate

ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 170454006) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
PubChem CID170454006
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Nameethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O
InChIInChI=1S/C21H16F3N3O3S/c1-2-30-18(28)12-17-19(29)27(16-6-4-3-5-7-16)20(31-17)26-25-13-14-8-10-15(11-9-14)21(22,23)24/h3-13H,2H2,1H3/b17-12+,25-13+,26-20-
InChIKeyMZTXZTXURZJOIU-YTIOYUFSSA-N
XLogP4.62
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.62
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 ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate (CID 170454006) is ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is CCOC(=O)/C=C1/S/C(=N\N=C\c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is MZTXZTXURZJOIU-YTIOYUFSSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-2-30-18(28)12-17-19(29)27(16-6-4-3-5-7-16)20(31-17)26-25-13-14-8-10-15(11-9-14)21(22,23)24/h3-13H,2H2,1H3/b17-12+,25-13+,26-20-.
What are the key properties of ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate?
ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 447.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(2Z)-4-oxo-3-phenyl-2-[(E)-[4-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 170454006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).