2-Acetylthiazole

Details

• Internal ID: 19a8b901-ca36-4cda-888d-9036d3060f6e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(1,3-thiazol-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=NC=CS1
• SMILES (Isomeric): CC(=O)C1=NC=CS1
• InChI: InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
• InChI Key: MOMFXATYAINJML-UHFFFAOYSA-N
• Popularity: 235 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₅NOS
• Molecular Weight: 127.17 g/mol
• Exact Mass: 127.00918496 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 24295-03-2
• 1-(1,3-Thiazol-2-yl)ethan-1-one
• 1-(1,3-Thiazol-2-yl)ethanone
• Ethanone, 1-(2-thiazolyl)-
• 1-thiazol-2-yl-ethanone
• 2-ACETYL THIAZOLE
• Methyl 2-thiazolyl ketone
• 1-(Thiazol-2-yl)ethan-1-one
• Ketone, methyl 2-thiazolyl
• 1-(2-Thiazolyl)ethanone
• 2-Thiazolyl methyl ketone
• 1-(thiazol-2-yl)ethanone
• Thiazole, 2-acetyl
• 2-acetylthiazol
• MFCD00005324
• FEMA No. 3328
• DTXSID0030162
• 16IGS5268I
• DTXCID8010162
• CAS-24295-03-2
• 2-acetyl-1,3-thiazole
• Methyl 5-thiazolyl ketone
• acetylthiazole
• 2acetylthiazole
• UNII-16IGS5268I
• 2 Acetylthiazole
• 2-acetyl
• 2-acetyl-
• EINECS 246-134-5
• 1-Thiazol-2-ylmethanone
• 2-Acetylthiazole, 99%
• 1-(2-thiazolyl)-ethanone
• MLS002415692
• SCHEMBL247631
• 2-ACETYLTHIAZOLE [FHFI]
• CHEMBL1589555
• 1-(2-Thiazolyl)ethanone, 9CI
• FEMA 3328
• Methyl 2-thiazolyl ketone, 8CI
• 2-ACETYL THIAZOLE [FCC]
• 2-Acetylthiazole, >=99%, FG
• CHEBI:173474
• HMS3039C05
• BCP27129
• STR03999
• Tox21_202054
• Tox21_303515
• AKOS005259005
• AC-3209
• CS-W008970
• PB42359
• PS-5288
• NCGC00091718-01
• NCGC00091718-02
• NCGC00257353-01
• NCGC00259603-01
• 2-Thiazolyl methyl ketone2-Acetylthiazole
• SMR001370882
• SY004958
• A1265
• AM20090269
• FT-0610984
• EN300-67228
• F11223
• Q-100310
• Q27251815
• F0001-0826
• Z1069877574
• 2 inverted exclamation mark -Chloro-biphenyl-4-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5467	54.67%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6077	60.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9675	96.75%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8953	89.53%
P-glycoprotein inhibitior	-	0.9860	98.60%
P-glycoprotein substrate	-	0.9825	98.25%
CYP3A4 substrate	-	0.7124	71.24%
CYP2C9 substrate	-	0.5639	56.39%
CYP2D6 substrate	-	0.8390	83.90%
CYP3A4 inhibition	-	0.9715	97.15%
CYP2C9 inhibition	-	0.7375	73.75%
CYP2C19 inhibition	+	0.7092	70.92%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	+	0.8181	81.81%
CYP2C8 inhibition	-	0.9602	96.02%
CYP inhibitory promiscuity	+	0.6570	65.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4999	49.99%
Eye corrosion	-	0.7946	79.46%
Eye irritation	+	0.9602	96.02%
Skin irritation	+	0.6012	60.12%
Skin corrosion	-	0.7299	72.99%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7077	70.77%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.9250	92.50%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4697	46.97%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	-	0.9725	97.25%
Androgen receptor binding	-	0.8669	86.69%
Thyroid receptor binding	-	0.8739	87.39%
Glucocorticoid receptor binding	-	0.8670	86.70%
Aromatase binding	-	0.8917	89.17%
PPAR gamma	-	0.9004	90.04%
Honey bee toxicity	-	0.9784	97.84%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8825	88.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.29%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.91%	81.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.83%	96.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.58%	93.10%
CHEMBL4208	P20618	Proteasome component C5	80.01%	90.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 520108
• LOTUS: LTS0134471
• wikiData: Q27251815