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

C19H14F3NO4S — CID 46907094

IUPAC(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)18(26,27)11-23-16(24)15(28-17(23)25)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10,26-27H,11H2/b15-10-
InChIKeyIDFYEBLWQOMHPB-GDNBJRDFSA-N
MW409.39 g/mol
LogP3.63
Rot. Bonds4

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

(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 46907094) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID46907094
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F
InChIInChI=1S/C19H14F3NO4S/c20-19(21,22)18(26,27)11-23-16(24)15(28-17(23)25)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10,26-27H,11H2/b15-10-
InChIKeyIDFYEBLWQOMHPB-GDNBJRDFSA-N
XLogP3.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione (CID 46907094) is (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is IDFYEBLWQOMHPB-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c20-19(21,22)18(26,27)11-23-16(24)15(28-17(23)25)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10,26-27H,11H2/b15-10-.
What are the key properties of (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 409.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-phenylphenyl)methylidene]-3-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46907094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).