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

C15H14F3NO3S — CID 123567979

IUPAC5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C(=O)SC(=Cc2ccc(O)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H14F3NO3S/c1-8(2)7-19-13(21)12(23-14(19)22)6-9-3-4-11(20)10(5-9)15(16,17)18/h3-6,8,20H,7H2,1-2H3
InChIKeyUBGXRNCMMCIBHL-UHFFFAOYSA-N
MW345.34 g/mol
LogP4.10
Rot. Bonds3

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

5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 123567979) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID123567979
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Name5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(C)CN1C(=O)SC(=Cc2ccc(O)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C15H14F3NO3S/c1-8(2)7-19-13(21)12(23-14(19)22)6-9-3-4-11(20)10(5-9)15(16,17)18/h3-6,8,20H,7H2,1-2H3
InChIKeyUBGXRNCMMCIBHL-UHFFFAOYSA-N
XLogP4.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.10
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-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
CID 76527597
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
(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-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 58223588
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75628131
5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1345591
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891724
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
propan-2-yl 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642076
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
(5Z)-5-[(4-hydroxy-3-iodophenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126221589

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 123567979) is 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)SC(=Cc2ccc(O)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is UBGXRNCMMCIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c1-8(2)7-19-13(21)12(23-14(19)22)6-9-3-4-11(20)10(5-9)15(16,17)18/h3-6,8,20H,7H2,1-2H3.
What are the key properties of 5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 345.34 g/mol, XLogP of 4.10, 3 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-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123567979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).