(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C17H18F3NO3S — CID 57413467

IUPAC(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO3S/c1-3-10(4-2)9-21-15(23)14(25-16(21)24)8-11-5-6-13(22)12(7-11)17(18,19)20/h5-8,10,22H,3-4,9H2,1-2H3/b14-8-
InChIKeyKQXTUMIUQMDJET-ZSOIEALJSA-N
MW373.40 g/mol
LogP4.88
Rot. Bonds5

About (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57413467) has the molecular formula C17H18F3NO3S and a molecular weight of 373.40 g/mol. Its IUPAC name is (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57413467
Molecular FormulaC17H18F3NO3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C17H18F3NO3S/c1-3-10(4-2)9-21-15(23)14(25-16(21)24)8-11-5-6-13(22)12(7-11)17(18,19)20/h5-8,10,22H,3-4,9H2,1-2H3/b14-8-
InChIKeyKQXTUMIUQMDJET-ZSOIEALJSA-N
XLogP4.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57413467) is (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(CC)CN1C(=O)S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KQXTUMIUQMDJET-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H18F3NO3S/c1-3-10(4-2)9-21-15(23)14(25-16(21)24)8-11-5-6-13(22)12(7-11)17(18,19)20/h5-8,10,22H,3-4,9H2,1-2H3/b14-8-.
What are the key properties of (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-ethylbutyl)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57413467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).