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

C20H16F3NO5S — CID 46907093

IUPAC(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C20H16F3NO5S/c21-20(22,23)19(27,28)12-24-17(25)16(30-18(24)26)10-13-6-8-15(9-7-13)29-11-14-4-2-1-3-5-14/h1-10,27-28H,11-12H2/b16-10-
InChIKeyVIWLVBGNKUWTDL-YBEGLDIGSA-N
MW439.41 g/mol
LogP3.55
Rot. Bonds6

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

(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907093) has the molecular formula C20H16F3NO5S and a molecular weight of 439.41 g/mol. Its IUPAC name is (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907093
Molecular FormulaC20H16F3NO5S
Molecular Weight439.41 g/mol
Exact Mass439.07
IUPAC Name(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C20H16F3NO5S/c21-20(22,23)19(27,28)12-24-17(25)16(30-18(24)26)10-13-6-8-15(9-7-13)29-11-14-4-2-1-3-5-14/h1-10,27-28H,11-12H2/b16-10-
InChIKeyVIWLVBGNKUWTDL-YBEGLDIGSA-N
XLogP3.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (CID 46907093) is (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VIWLVBGNKUWTDL-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16F3NO5S/c21-20(22,23)19(27,28)12-24-17(25)16(30-18(24)26)10-13-6-8-15(9-7-13)29-11-14-4-2-1-3-5-14/h1-10,27-28H,11-12H2/b16-10-.
What are the key properties of (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 439.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-phenylmethoxyphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).