(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide

C14H12F2N2OS — CID 167809687

IUPAC(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
SMILESO=C(/C=C/C(F)F)NCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H12F2N2OS/c15-12(16)5-6-13(19)18-9-10-1-3-11(4-2-10)14-17-7-8-20-14/h1-8,12H,9H2,(H,18,19)/b6-5+
InChIKeyUOZKXFFXAQXCCE-AATRIKPKSA-N
MW294.33 g/mol
LogP3.25
Rot. Bonds5

About (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide

(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide (PubChem CID 167809687) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
PubChem CID167809687
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide
SMILESO=C(/C=C/C(F)F)NCc1ccc(-c2nccs2)cc1
InChIInChI=1S/C14H12F2N2OS/c15-12(16)5-6-13(19)18-9-10-1-3-11(4-2-10)14-17-7-8-20-14/h1-8,12H,9H2,(H,18,19)/b6-5+
InChIKeyUOZKXFFXAQXCCE-AATRIKPKSA-N
XLogP3.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The IUPAC name of (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide (CID 167809687) is (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide.
What is the SMILES notation for (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The canonical SMILES for (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide is O=C(/C=C/C(F)F)NCc1ccc(-c2nccs2)cc1.
What is the InChIKey of (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
The InChIKey is UOZKXFFXAQXCCE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-12(16)5-6-13(19)18-9-10-1-3-11(4-2-10)14-17-7-8-20-14/h1-8,12H,9H2,(H,18,19)/b6-5+.
What are the key properties of (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide?
(E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide has a molecular weight of 294.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluoro-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]but-2-enamide is sourced from PubChem (CID 167809687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).