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

C17H10F3NOS — CID 2737952

IUPAC2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(c2ccccc2)=NC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10F3NOS/c18-17(19,20)13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H
InChIKeyIRRYOZJUAHTDQA-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.77
Rot. Bonds2

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

2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one (PubChem CID 2737952) has the molecular formula C17H10F3NOS and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one
PubChem CID2737952
Molecular FormulaC17H10F3NOS
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one
SMILESO=C1SC(c2ccccc2)=NC1=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10F3NOS/c18-17(19,20)13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H
InChIKeyIRRYOZJUAHTDQA-UHFFFAOYSA-N
XLogP4.77
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', '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 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one?
The IUPAC name of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one (CID 2737952) is 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one?
The canonical SMILES for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one is O=C1SC(c2ccccc2)=NC1=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one?
The InChIKey is IRRYOZJUAHTDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NOS/c18-17(19,20)13-8-6-11(7-9-13)10-14-16(22)23-15(21-14)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one?
2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one has a molecular weight of 333.33 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 2737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).