(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate

C11H5F3NOS2- — CID 51552514

IUPAC(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate
SMILESO=C1N=C([S-])S/C1=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H6F3NOS2/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/p-1/b8-5+
InChIKeyYAFQKXSDJFTZRD-VMPITWQZSA-M
MW288.30 g/mol
LogP3.22
Rot. Bonds1

About (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate

(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate (PubChem CID 51552514) has the molecular formula C11H5F3NOS2- and a molecular weight of 288.30 g/mol. Its IUPAC name is (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate.

Molecular Properties

Compound Name(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate
PubChem CID51552514
Molecular FormulaC11H5F3NOS2-
Molecular Weight288.30 g/mol
Exact Mass287.98
IUPAC Name(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate
SMILESO=C1N=C([S-])S/C1=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C11H6F3NOS2/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/p-1/b8-5+
InChIKeyYAFQKXSDJFTZRD-VMPITWQZSA-M
XLogP3.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate?
The IUPAC name of (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate (CID 51552514) is (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate.
What is the SMILES notation for (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate?
The canonical SMILES for (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate is O=C1N=C([S-])S/C1=C/c1ccccc1C(F)(F)F.
What is the InChIKey of (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate?
The InChIKey is YAFQKXSDJFTZRD-VMPITWQZSA-M. The full InChI is InChI=1S/C11H6F3NOS2/c12-11(13,14)7-4-2-1-3-6(7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)/p-1/b8-5+.
What are the key properties of (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate?
(5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate has a molecular weight of 288.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazole-2-thiolate is sourced from PubChem (CID 51552514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).