2-(Methylthio)benzothiazole

Details

• Internal ID: f217c51b-7af0-4cbb-bc59-f397bc0eb712
• Taxonomy: Organoheterocyclic compounds > Benzothiazoles
• IUPAC Name: 2-methylsulfanyl-1,3-benzothiazole
• InChI: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3
• InChI Key: UTBVIMLZIRIFFR-UHFFFAOYSA-N
• Popularity: 132 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇NS₂
• Molecular Weight: 181.30 g/mol
• Exact Mass: 181.00199157 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 615-22-5
• 2-Methylmercaptobenzothiazole
• 2-(Methylthio)benzo[d]thiazole
• 2-METHYLTHIOBENZOTHIAZOLE
• 2-(Methylmercapto)benzothiazole
• 2-methylsulfanyl-1,3-benzothiazole
• Benzothiazole, 2-(methylthio)-
• MTBT
• 2-(Methylsulfanyl)-1,3-benzothiazole
• Methylcaptax
• 2-methylthio-1,3-benzothiazole
• 2-(methylthio)-1,3-benzothiazole
• CHEBI:1217
• NSC-5352
• MFCD00005784
• NSC-41046
• 2748L341KY
• 2-Methyl mercaptobenzothiazole
• USAF EK-4008
• Benzothiazole, mercapto-2-methyl-
• BENZOTHIAZOLETHIOL, 2-METHYL-
• Benzothiazole, (methylthio)-
• UNII-2748L341KY
• NSC 5352
• EINECS 210-417-1
• NSC 41046
• 64036-43-7
• 2-MeSBTH
• AI3-51102
• (Methylthio)Benzothiazole
• 2-methylthio-benzothiazole
• Epitope ID:138945
• 2-methylmercaptobenzthiazole
• 2-(Methylthio)benzothiozole
• 2-methylsulfanyl-benzothiazole
• 31621-01-9
• MLS000541593
• SCHEMBL316415
• IFLab1_004499
• CHEMBL1303065
• DTXSID70274236
• NSC5352
• HMS2267P24
• 2-(Methylthio)benzothiazole, 97%
• NSC41046
• 2-Mercaptobenzothiazole Methyl Ether
• AM9910
• AKOS002235202
• CS-W023165
• MS-1432
• IDI1_010254
• NCGC00246570-01
• 2-(Methylsulfanyl)-1,3-benzothiazole #
• AC-19507
• SMR000112274
• SY037966
• FT-0608859
• M0439
• EN300-111974
• W11130
• A833277
• W-105142
• Q15999703
• InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.4895	48.95%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5229	52.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9681	96.81%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7444	74.44%
P-glycoprotein inhibitior	-	0.9761	97.61%
P-glycoprotein substrate	-	0.9457	94.57%
CYP3A4 substrate	-	0.6666	66.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7349	73.49%
CYP3A4 inhibition	-	0.9361	93.61%
CYP2C9 inhibition	-	0.6552	65.52%
CYP2C19 inhibition	+	0.9197	91.97%
CYP2D6 inhibition	-	0.8472	84.72%
CYP1A2 inhibition	+	0.9166	91.66%
CYP2C8 inhibition	+	0.5542	55.42%
CYP inhibitory promiscuity	+	0.7955	79.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Warning	0.4606	46.06%
Eye corrosion	-	0.9636	96.36%
Eye irritation	+	0.9787	97.87%
Skin irritation	+	0.6890	68.90%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7379	73.79%
Micronuclear	+	0.6707	67.07%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.7139	71.39%
Acute Oral Toxicity (c)	III	0.5217	52.17%
Estrogen receptor binding	-	0.6265	62.65%
Androgen receptor binding	+	0.5256	52.56%
Thyroid receptor binding	-	0.7288	72.88%
Glucocorticoid receptor binding	-	0.5401	54.01%
Aromatase binding	+	0.5845	58.45%
PPAR gamma	+	0.5899	58.99%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.9300	93.00%
Fish aquatic toxicity	+	0.7255	72.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	92.39%	92.51%
CHEMBL2581	P07339	Cathepsin D	92.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.06%	85.30%
CHEMBL221	P23219	Cyclooxygenase-1	87.25%	90.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.93%	93.65%
CHEMBL2487	P05067	Beta amyloid A4 protein	84.47%	96.74%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.35%	95.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.24%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.43%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.07%	96.67%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.80%	100.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.49%	93.81%

Plants that contains it

• Cichorium endivia

Cross-Links

• PubChem: 11989
• LOTUS: LTS0181201
• wikiData: Q15999703