(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H12F3NO3S — CID 126230797

IUPAC(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)14-8-4-5-12(9-14)10-16-17(25)23(18(26)27-16)11-15(24)13-6-2-1-3-7-13/h1-10H,11H2/b16-10+
InChIKeyLHLAOPQYQDRISD-MHWRWJLKSA-N
MW391.37 g/mol
LogP4.62
Rot. Bonds4

About (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126230797) has the molecular formula C19H12F3NO3S and a molecular weight of 391.37 g/mol. Its IUPAC name is (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126230797
Molecular FormulaC19H12F3NO3S
Molecular Weight391.37 g/mol
Exact Mass391.05
IUPAC Name(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)14-8-4-5-12(9-14)10-16-17(25)23(18(26)27-16)11-15(24)13-6-2-1-3-7-13/h1-10H,11H2/b16-10+
InChIKeyLHLAOPQYQDRISD-MHWRWJLKSA-N
XLogP4.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-[2-(4-nitrophenyl)-2-oxoethyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126348861
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230258
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
2-[(5E)-2,4-dioxo-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126350807
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
2-[(5E)-2,4-dioxo-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126334370

Frequently Asked Questions

What is the IUPAC name of (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126230797) is (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)c1ccccc1.
What is the InChIKey of (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LHLAOPQYQDRISD-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H12F3NO3S/c20-19(21,22)14-8-4-5-12(9-14)10-16-17(25)23(18(26)27-16)11-15(24)13-6-2-1-3-7-13/h1-10H,11H2/b16-10+.
What are the key properties of (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 391.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126230797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).