5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid

C19H12F3NO5S — CID 23125147

IUPAC5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)ccc1O
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-16(25)15(29-18(23)28)8-11-3-6-14(24)13(7-11)17(26)27/h1-8,24H,9H2,(H,26,27)/b15-8-
InChIKeyMTEACTKIYPFTGT-NVNXTCNLSA-N
MW423.37 g/mol
LogP4.35
Rot. Bonds4

About 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid

5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid (PubChem CID 23125147) has the molecular formula C19H12F3NO5S and a molecular weight of 423.37 g/mol. Its IUPAC name is 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
PubChem CID23125147
Molecular FormulaC19H12F3NO5S
Molecular Weight423.37 g/mol
Exact Mass423.04
IUPAC Name5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)ccc1O
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-16(25)15(29-18(23)28)8-11-3-6-14(24)13(7-11)17(26)27/h1-8,24H,9H2,(H,26,27)/b15-8-
InChIKeyMTEACTKIYPFTGT-NVNXTCNLSA-N
XLogP4.35
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 23125144
benzyl 5-[[3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 86616620
(5Z)-5-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-3-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 87266708
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(4-hydroxy-3-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2298912
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841
(5Z)-3-benzyl-5-[(4-fluoro-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 170309127
5-[[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 171136421
5-[(E)-[2,4-dioxo-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxy-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 87837570
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(4-methoxyphenyl)methyl 5-[[2,4-dioxo-3-[(4-phenylphenyl)methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoate
CID 87839089
methyl 5-[[(5E)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6386687

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid (CID 23125147) is 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid is O=C(O)c1cc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)ccc1O.
What is the InChIKey of 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid?
The InChIKey is MTEACTKIYPFTGT-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-1-10(2-5-12)9-23-16(25)15(29-18(23)28)8-11-3-6-14(24)13(7-11)17(26)27/h1-8,24H,9H2,(H,26,27)/b15-8-.
What are the key properties of 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid?
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid has a molecular weight of 423.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 23125147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).