(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione

C13H10F3NO5S — CID 46907127

IUPAC(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-2-1-3-8(18)4-7/h1-5,18,21-22H,6H2/b9-5-
InChIKeyVJNHSLSBNFMMME-UITAMQMPSA-N
MW349.29 g/mol
LogP1.67
Rot. Bonds3

About (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907127) has the molecular formula C13H10F3NO5S and a molecular weight of 349.29 g/mol. Its IUPAC name is (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907127
Molecular FormulaC13H10F3NO5S
Molecular Weight349.29 g/mol
Exact Mass349.02
IUPAC Name(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-2-1-3-8(18)4-7/h1-5,18,21-22H,6H2/b9-5-
InChIKeyVJNHSLSBNFMMME-UITAMQMPSA-N
XLogP1.67
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
CID 46907059
3-[(2-fluorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232279
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5E)-5-[(3-hydroxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 16627060
2-[5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232158
(5E)-3-[(2,4-dichlorophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232307
N-(3-chlorophenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126178871
N-(4-ethylphenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126188596
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
(5E)-3-phenacyl-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230797
tert-butyl 2-[5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 71832648

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (CID 46907127) is (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(O)c2)C(=O)N1CC(O)(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VJNHSLSBNFMMME-UITAMQMPSA-N. The full InChI is InChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-2-1-3-8(18)4-7/h1-5,18,21-22H,6H2/b9-5-.
What are the key properties of (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 349.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).