5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione

C17H12F9NO3S — CID 76527597

IUPAC5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H12F9NO3S/c18-15(19,20)5-9(6-16(21,22)23)7-27-13(29)12(31-14(27)30)4-8-1-2-11(28)10(3-8)17(24,25)26/h1-4,9,28H,5-7H2
InChIKeyPGNASGVBCNLHMR-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.97
Rot. Bonds5

About 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione

5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione (PubChem CID 76527597) has the molecular formula C17H12F9NO3S and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
PubChem CID76527597
Molecular FormulaC17H12F9NO3S
Molecular Weight481.34 g/mol
Exact Mass481.04
IUPAC Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H12F9NO3S/c18-15(19,20)5-9(6-16(21,22)23)7-27-13(29)12(31-14(27)30)4-8-1-2-11(28)10(3-8)17(24,25)26/h1-4,9,28H,5-7H2
InChIKeyPGNASGVBCNLHMR-UHFFFAOYSA-N
XLogP5.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.97
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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Related Compounds

5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[2,4,4,4-tetrafluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
CID 57412334
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75628131
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 46907058
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840672
propan-2-yl 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642076
benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 86616620
methyl 2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641607
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
4-[2-hydroxy-4-[(Z)-[3-(2-morpholin-4-ylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 87664776

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione (CID 76527597) is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PGNASGVBCNLHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9NO3S/c18-15(19,20)5-9(6-16(21,22)23)7-27-13(29)12(31-14(27)30)4-8-1-2-11(28)10(3-8)17(24,25)26/h1-4,9,28H,5-7H2.
What are the key properties of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione?
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 481.34 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76527597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).