(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione

C13H8F3NO4S — CID 46907058

IUPAC(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-1-3-8(18)4-2-7/h1-5,18H,6H2/b9-5-
InChIKeyJGQMGJPMKHDJMH-UITAMQMPSA-N
MW331.27 g/mol
LogP2.56
Rot. Bonds3

About (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907058) has the molecular formula C13H8F3NO4S and a molecular weight of 331.27 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907058
Molecular FormulaC13H8F3NO4S
Molecular Weight331.27 g/mol
Exact Mass331.01
IUPAC Name(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-1-3-8(18)4-2-7/h1-5,18H,6H2/b9-5-
InChIKeyJGQMGJPMKHDJMH-UITAMQMPSA-N
XLogP2.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione (CID 46907058) is (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is JGQMGJPMKHDJMH-UITAMQMPSA-N. The full InChI is InChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-1-3-8(18)4-2-7/h1-5,18H,6H2/b9-5-.
What are the key properties of (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 331.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).