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

C19H14F3NO5S — CID 46907059

IUPAC(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)18(26,27)11-23-16(24)15(29-17(23)25)10-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-10,26-27H,11H2/b15-10-
InChIKeyPHZPLFCXVFNQOA-GDNBJRDFSA-N
MW425.38 g/mol
LogP3.76
Rot. Bonds5

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

(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907059) has the molecular formula C19H14F3NO5S and a molecular weight of 425.38 g/mol. Its IUPAC name is (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907059
Molecular FormulaC19H14F3NO5S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C19H14F3NO5S/c20-19(21,22)18(26,27)11-23-16(24)15(29-17(23)25)10-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-10,26-27H,11H2/b15-10-
InChIKeyPHZPLFCXVFNQOA-GDNBJRDFSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
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-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
CID 46907127
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126355201
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 16627115
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
6-[[2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 16632340
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126177326
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145785
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629544
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (CID 46907059) is (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1CC(O)(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PHZPLFCXVFNQOA-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H14F3NO5S/c20-19(21,22)18(26,27)11-23-16(24)15(29-17(23)25)10-12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-10,26-27H,11H2/b15-10-.
What are the key properties of (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 425.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-phenoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).