5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C18H12F3NO4S — CID 74019929

IUPAC5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccc(O)c2O)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)12-5-1-3-10(7-12)9-22-16(25)14(27-17(22)26)8-11-4-2-6-13(23)15(11)24/h1-8,23-24H,9H2
InChIKeyHUOFWRDEIAMWAN-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.35
Rot. Bonds3

About 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 74019929) has the molecular formula C18H12F3NO4S and a molecular weight of 395.36 g/mol. Its IUPAC name is 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID74019929
Molecular FormulaC18H12F3NO4S
Molecular Weight395.36 g/mol
Exact Mass395.04
IUPAC Name5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccc(O)c2O)C(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO4S/c19-18(20,21)12-5-1-3-10(7-12)9-22-16(25)14(27-17(22)26)8-11-4-2-6-13(23)15(11)24/h1-8,23-24H,9H2
InChIKeyHUOFWRDEIAMWAN-UHFFFAOYSA-N
XLogP4.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23125331
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125373
4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 42871365
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229060
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840568
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 1235875
3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904640
(5E)-3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232045
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3348833
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 74019929) is 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cccc(O)c2O)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HUOFWRDEIAMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S/c19-18(20,21)12-5-1-3-10(7-12)9-22-16(25)14(27-17(22)26)8-11-4-2-6-13(23)15(11)24/h1-8,23-24H,9H2.
What are the key properties of 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 395.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 74019929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).