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

C21H18F3NO3S — CID 87266708

IUPAC(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H18F3NO3S/c1-12(2)15-6-3-13(4-7-15)11-25-19(27)18(29-20(25)28)10-14-5-8-17(26)16(9-14)21(22,23)24/h3-10,12,26H,11H2,1-2H3/b18-10-
InChIKeyODUSJUIYZHIPRQ-ZDLGFXPLSA-N
MW421.44 g/mol
LogP5.77
Rot. Bonds4

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

(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87266708) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID87266708
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C21H18F3NO3S/c1-12(2)15-6-3-13(4-7-15)11-25-19(27)18(29-20(25)28)10-14-5-8-17(26)16(9-14)21(22,23)24/h3-10,12,26H,11H2,1-2H3/b18-10-
InChIKeyODUSJUIYZHIPRQ-ZDLGFXPLSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.77
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-[[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-(trifluoromethyl)phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 123567979
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-[2,4,4,4-tetrafluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione
CID 57412334
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
2-[4-[[(5Z)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
CID 88912140
(5Z)-3-benzyl-5-[(4-fluoro-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 170309127
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
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 (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 87266708) is (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc(CN2C(=O)S/C(=C\c3ccc(O)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ODUSJUIYZHIPRQ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-12(2)15-6-3-13(4-7-15)11-25-19(27)18(29-20(25)28)10-14-5-8-17(26)16(9-14)21(22,23)24/h3-10,12,26H,11H2,1-2H3/b18-10-.
What are the key properties of (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87266708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).