(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C15H8F3NO3S — CID 1269477

IUPAC(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
InChIInChI=1S/C15H8F3NO3S/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(22-11)7-12-13(20)19-14(21)23-12/h1-7H,(H,19,20,21)/b12-7+
InChIKeyXKNSKYLKHDXQLT-KPKJPENVSA-N
MW339.29 g/mol
LogP4.29
Rot. Bonds2

About (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1269477) has the molecular formula C15H8F3NO3S and a molecular weight of 339.29 g/mol. Its IUPAC name is (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1269477
Molecular FormulaC15H8F3NO3S
Molecular Weight339.29 g/mol
Exact Mass339.02
IUPAC Name(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
InChIInChI=1S/C15H8F3NO3S/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(22-11)7-12-13(20)19-14(21)23-12/h1-7H,(H,19,20,21)/b12-7+
InChIKeyXKNSKYLKHDXQLT-KPKJPENVSA-N
XLogP4.29
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1269477) is (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)S1.
What is the InChIKey of (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XKNSKYLKHDXQLT-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8F3NO3S/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(22-11)7-12-13(20)19-14(21)23-12/h1-7H,(H,19,20,21)/b12-7+.
What are the key properties of (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1269477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).