2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C17H16F3NO2S — CID 4849580

IUPAC2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H16F3NO2S/c1-16(2,3)13(22)9-14-21-15(23)12(24-14)8-10-5-4-6-11(7-10)17(18,19)20/h4-9H,1-3H3,(H,21,23)
InChIKeyWMXLIOQXYQCHBL-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.68
Rot. Bonds2

About 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one

2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4849580) has the molecular formula C17H16F3NO2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID4849580
Molecular FormulaC17H16F3NO2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H16F3NO2S/c1-16(2,3)13(22)9-14-21-15(23)12(24-14)8-10-5-4-6-11(7-10)17(18,19)20/h4-9H,1-3H3,(H,21,23)
InChIKeyWMXLIOQXYQCHBL-UHFFFAOYSA-N
XLogP2.68
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 74766269
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6218877
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
N-[3-[(Z)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methoxybenzamide
CID 98687732
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 7973041
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4882547
(2E,5Z)-2-(1,3-benzothiazol-2-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135700568
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
5-benzylidene-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 2818920
(2Z)-2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 75458974
(2Z,5E)-5-benzylidene-2-[2-(3-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 22302335
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 47046182

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 4849580) is 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WMXLIOQXYQCHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S/c1-16(2,3)13(22)9-14-21-15(23)12(24-14)8-10-5-4-6-11(7-10)17(18,19)20/h4-9H,1-3H3,(H,21,23).
What are the key properties of 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4849580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).