(E)-3-methylsulfanyl-N-[(E)-2-phenylethenyl]prop-2-enamide

Details

• Internal ID: 4a7c8840-1b7a-4fe5-95eb-95ba0a7d0bd2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (E)-3-methylsulfanyl-N-[(E)-2-phenylethenyl]prop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NC=CC1=CC=CC=C1
• SMILES (Isomeric): CS/C=C/C(=O)N/C=C/C1=CC=CC=C1
• InChI: InChI=1S/C12H13NOS/c1-15-10-8-12(14)13-9-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,13,14)/b9-7+,10-8+
• InChI Key: LZMMZJDHPWXKBB-FIFLTTCUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NOS
• Molecular Weight: 219.30 g/mol
• Exact Mass: 219.07178521 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.53%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.48%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.77%	96.09%
CHEMBL5028	O14672	ADAM10	83.59%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%

Plants that contains it

• Glycosmis mauritiana

Cross-Links

• PubChem: 101417229
• LOTUS: LTS0212998
• wikiData: Q105159992