(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

C17H11F10NO3S — CID 57412334

IUPAC(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
SMILESO=C1S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H11F10NO3S/c18-14(5-15(19,20)21,6-16(22,23)24)7-28-12(30)11(32-13(28)31)4-8-1-2-10(29)9(3-8)17(25,26)27/h1-4,29H,5-7H2/b11-4-
InChIKeyLPDMRLXYDCHDNI-WCIBSUBMSA-N
MW499.33 g/mol
LogP6.06
Rot. Bonds5

About (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

(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 (PubChem CID 57412334) has the molecular formula C17H11F10NO3S and a molecular weight of 499.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57412334
Molecular FormulaC17H11F10NO3S
Molecular Weight499.33 g/mol
Exact Mass499.03
IUPAC Name(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
SMILESO=C1S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C17H11F10NO3S/c18-14(5-15(19,20)21,6-16(22,23)24)7-28-12(30)11(32-13(28)31)4-8-1-2-10(29)9(3-8)17(25,26)27/h1-4,29H,5-7H2/b11-4-
InChIKeyLPDMRLXYDCHDNI-WCIBSUBMSA-N
XLogP6.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 56.06
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
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-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
CID 46907127
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
5-[[3,4-dihydroxy-5-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75628131
(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
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230258
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
4-[4-[(Z)-[2,4-dioxo-3-(2-pyrrol-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 88571699

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1S/C(=C\c2ccc(O)c(C(F)(F)F)c2)C(=O)N1CC(F)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is LPDMRLXYDCHDNI-WCIBSUBMSA-N. The full InChI is InChI=1S/C17H11F10NO3S/c18-14(5-15(19,20)21,6-16(22,23)24)7-28-12(30)11(32-13(28)31)4-8-1-2-10(29)9(3-8)17(25,26)27/h1-4,29H,5-7H2/b11-4-.
What are the key properties of (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?
(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 has a molecular weight of 499.33 g/mol, XLogP of 6.06, 5 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-[2,4,4,4-tetrafluoro-2-(2,2,2-trifluoroethyl)butyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57412334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).