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

C17H18F3NO2S — CID 26567149

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2S/c1-16(2,3)13(22)8-15-21(14(23)10-24-15)9-11-4-6-12(7-5-11)17(18,19)20/h4-8H,9-10H2,1-3H3/b15-8-
InChIKeyDDKNSNWRCPTNKN-NVNXTCNLSA-N
MW357.40 g/mol
LogP4.24
Rot. Bonds3

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

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 26567149) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID26567149
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2S/c1-16(2,3)13(22)8-15-21(14(23)10-24-15)9-11-4-6-12(7-5-11)17(18,19)20/h4-8H,9-10H2,1-3H3/b15-8-
InChIKeyDDKNSNWRCPTNKN-NVNXTCNLSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 7667957
4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 4878698
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[2-(4-methylphenyl)sulfanylethyl]-1,3-thiazolidin-4-one
CID 7668349
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
2-(3,3-dimethyl-2-oxobutylidene)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidin-4-one
CID 4144090
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7667991
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159941
ethyl (2Z)-2-[3-[[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 18282068
(2Z)-3-[(2-methylphenyl)methyl]-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 7707024
2-methyl-2-(2-oxoazetidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 1495534
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 34980093

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one (CID 26567149) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is DDKNSNWRCPTNKN-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-16(2,3)13(22)8-15-21(14(23)10-24-15)9-11-4-6-12(7-5-11)17(18,19)20/h4-8H,9-10H2,1-3H3/b15-8-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 357.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 26567149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).