4-Methyl-5-thiazoleethanol

Details

• Internal ID: e941e173-bd04-495e-8d96-b8c325f90dc5
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 4,5-disubstituted thiazoles
• IUPAC Name: 2-(4-methyl-1,3-thiazol-5-yl)ethanol
• SMILES (Canonical): CC1=C(SC=N1)CCO
• SMILES (Isomeric): CC1=C(SC=N1)CCO
• InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
• InChI Key: BKAWJIRCKVUVED-UHFFFAOYSA-N
• Popularity: 229 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NOS
• Molecular Weight: 143.21 g/mol
• Exact Mass: 143.04048508 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 137-00-8
• sulfurol
• 5-(2-Hydroxyethyl)-4-methylthiazole
• Hemineurine
• 2-(4-Methylthiazol-5-yl)ethanol
• 5-Thiazoleethanol, 4-methyl-
• 2-(4-Methyl-1,3-thiazol-5-yl)ethanol
• 4-Methyl-5-thiazolethanol
• 4-Methyl-5-(2-hydroxyethyl)thiazole
• 4-Methyl-5-thiazolylethanol
• 2-(4-Methylthiazole-5-yl)ethanol
• Thiamine thiazole
• Thiamine thiozole
• 4-Methyl-5-hydroxethylthiazole
• 4-Methyl-5-hydroxyethylthiazole
• MHT (VAN)
• 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
• 2-(4-Methyl-1,3-Thiazol-5-Yl)Ethan-1-Ol
• 5-(Hydroxyethyl)-4-methylthiazole
• 4-methyl-5-thiazole ethanol
• 5-(beta-Hydroxyethyl)-4-methylthiazole
• FEMA No. 3204
• MHT
• CHEBI:17957
• 2-(4-methyl-5-thiazolyl)ethanol
• NSC 23262
• 4-methyl-5-(2-hydroxyethyl)-thiazole
• 4-methyl-5-(beta-hydroxyethyl)thiazole
• 4-Methyl-5-(2'-hydroxyethyl)-thiazole
• 4-Methyl-5-(.beta.-hydroxyethyl)thiazole
• 3XYV4I47I8
• CHEMBL1236482
• DTXSID3044382
• 4-METHYLTHIAZOL-5YLETHANOL
• NSC-23262
• NSC-41831
• HET
• Thiazole, 5-(2-hydroxyethyl)-4-methyl
• TZE
• UNII-3XYV4I47I8
• EINECS 205-272-6
• MFCD00005339
• NSC 41831
• Clomethiazole Impurity C
• AI3-23391
• bmse000355
• 4-METHYL-5-(beta-HYDROXYETHYL)-THIAZOLE
• 4-methyl-5-thiazole-ethanol
• SCHEMBL259480
• DTXCID1024382
• FEMA 3204
• 4-Methyl-5-thiazoleethanol, 9CI
• 4-Methyl-5-thiazoleethanol, 98%
• 2-(4-methylthiazol-5-yl) ethanol
• 2-(4-methylthiazol-5-yl)-ethanol
• NSC23262
• NSC41831
• STR05522
• Thiazole, 4-methyl-5-hydroxyethyl-
• Tox21_302187
• BDBM50016817
• AKOS000119411
• 4-Metyl-5-(beta-hydroxyethyl)thiazole
• 5-(2-hydroxyethyl)-4-methyl-thiazole
• AB00407
• AC-7852
• CS-W016411
• DB02969
• HY-W015695
• PS-4466
• 4-METHYL-5-HYDROXYETHYL THIAZOLE
• 4-METHYL-5-THIAZOLEETHANOL [MI]
• NCGC00257545-01
• CAS-137-00-8
• PD007492
• 4-METHYL-5-THIAZOLEETHANOL [FHFI]
• 4-Methyl-5-thiazoleethanol, >=98%, FG
• 4-METHYL-5-THIAZOLE ETHANOL [FCC]
• 5-(2-Hydroxyethyl)-4-methylthiazole; MHT
• 2-(4-Methyl-1,3-thiazol-5-yl)ethanol #
• 5-(2-hydroxyethyl)-4-methyl-1,3-thiazole
• AM20080272
• FT-0608672
• H0527
• EN300-20333
• 4-Methyl-5-thiazoleethanol, analytical standard
• C04294
• D77790
• 5-(2-Hydroxyethyl)-4-methylthiazole (sulfurol)
• 5-(.BETA.-HYDROXYETHYL)-4-METHYLTHIAZOLE
• Q-100145
• Q27093940
• Z104477768
• 48114B6F-A59B-4E5B-82B1-38B17D2A0B5A
• InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H
• 4-methyl-5-thiazoleethanol; sulfurol; 4-methyl-5-(2'-hydroxyethyl)-thiazole; 4-methyl-5-hydroxyethylthiazole; 5-(2-hydroxyethyl)-4-methylthiazole; 4-methyl-5-beta-hydroxyethyl thiazole
• 860175-16-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6238	62.38%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4606	46.06%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9271	92.71%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9456	94.56%
CYP3A4 substrate	-	0.6184	61.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8197	81.97%
CYP3A4 inhibition	-	0.9551	95.51%
CYP2C9 inhibition	-	0.6072	60.72%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7844	78.44%
CYP1A2 inhibition	+	0.6162	61.62%
CYP2C8 inhibition	-	0.9078	90.78%
CYP inhibitory promiscuity	-	0.7431	74.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5171	51.71%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.6269	62.69%
Skin irritation	-	0.5687	56.87%
Skin corrosion	-	0.7990	79.90%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6020	60.20%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6179	61.79%
skin sensitisation	-	0.7403	74.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7188	71.88%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6966	69.66%
Acute Oral Toxicity (c)	III	0.5838	58.38%
Estrogen receptor binding	-	0.9231	92.31%
Androgen receptor binding	-	0.8060	80.60%
Thyroid receptor binding	-	0.8774	87.74%
Glucocorticoid receptor binding	-	0.8653	86.53%
Aromatase binding	-	0.8686	86.86%
PPAR gamma	-	0.8358	83.58%
Honey bee toxicity	-	0.9895	98.95%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.8510	85.10%

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	91.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.41%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.17%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.53%	86.92%
CHEMBL2885	P07451	Carbonic anhydrase III	81.09%	87.45%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 1136
• LOTUS: LTS0230386
• wikiData: Q27093940