(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one

C14H8F3N3OS2 — CID 71610082

IUPAC(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1
InChIInChI=1S/C14H8F3N3OS2/c15-14(16,17)8-3-1-7(2-4-8)12-19-9(6-22-12)5-10-11(21)20-13(18)23-10/h1-6H,(H2,18,20,21)/b10-5+
InChIKeyUCIUWYIJNVMZNY-BJMVGYQFSA-N
MW355.37 g/mol
LogP3.76
Rot. Bonds2

About (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 71610082) has the molecular formula C14H8F3N3OS2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one
PubChem CID71610082
Molecular FormulaC14H8F3N3OS2
Molecular Weight355.37 g/mol
Exact Mass355.01
IUPAC Name(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1
InChIInChI=1S/C14H8F3N3OS2/c15-14(16,17)8-3-1-7(2-4-8)12-19-9(6-22-12)5-10-11(21)20-13(18)23-10/h1-6H,(H2,18,20,21)/b10-5+
InChIKeyUCIUWYIJNVMZNY-BJMVGYQFSA-N
XLogP3.76
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 71610082) is (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2csc(-c3ccc(C(F)(F)F)cc3)n2)S1.
What is the InChIKey of (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is UCIUWYIJNVMZNY-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H8F3N3OS2/c15-14(16,17)8-3-1-7(2-4-8)12-19-9(6-22-12)5-10-11(21)20-13(18)23-10/h1-6H,(H2,18,20,21)/b10-5+.
What are the key properties of (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 355.37 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 71610082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).