[ CAS No. 19975-56-5 ] {[proInfo.proName]}

Name: 19975-56-5|2-(Methylthio)-4,5-dihydrothiazole|98%
Brand: Ambeed
SKU: A108788
Price: 9.0 USD
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Limited Quantity	USD 15-60
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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Quality Control of [ 19975-56-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 19975-56-5 ]

Product Details of [ 19975-56-5 ]

CAS No. :	19975-56-5	MDL No. :	MFCD00005312
Formula :	C₄H₇NS₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFGRBBWYHIYNIB-UHFFFAOYSA-N
M.W :	133.24	Pubchem ID :	88324
Synonyms :		Chemical Name :	2-(Methylthio)-4,5-dihydrothiazole

Calculated chemistry of [ 19975-56-5 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.42
TPSA :	62.96 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.23 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	0.838 mg/ml ; 0.00629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	6.41 mg/ml ; 0.0481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Safety of [ 19975-56-5 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 19975-56-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 19975-56-5 ]
Downstream synthetic route of [ 19975-56-5 ]

[ 19975-56-5 ] Synthesis Path-Upstream 1~7

1
[ 134469-06-0 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Yield	Reaction Conditions	Operation in experiment
63%	for 3 h; Reflux	2-thiazole thio-ketone 2g (0.0168mol) dissolved in 20 ml of the acetonitrile, add iodomethane 1.04 ml (0.0168mol), heating reflow 3h, cooling, filtering the white solid obtained, be poured into a saturated potassium carbonate solution is 20 ml to be oily in, the methylene chloride extraction, drying, steaming dry to obtain colourless liquid 1.4g, yield 63percent.

Reference： [1] Synthetic Communications, 2006, vol. 36, # 22, p. 3339 - 3343
[2] Patent: CN105481846, 2016, A, . Location in patent: Paragraph 0006; 0007
[3] Journal of the American Chemical Society, 1958, vol. 80, p. 3335,3338
[4] Journal of Organic Chemistry, 1961, vol. 26, p. 85 - 88
[5] Helvetica Chimica Acta, 1978, vol. 61, p. 3143 - 3148
[6] Chemische Berichte, 1980, vol. 113, # 11, p. 3405 - 3415
[7] Patent: WO2018/49068, 2018, A1, . Location in patent: Paragraph 0506

2
[ 96-53-7 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # SUPPL. 1, p. E216-E221
[2] Journal of Heterocyclic Chemistry, 1973, vol. 10, # 5, p. 791 - 794
[3] Journal of Heterocyclic Chemistry, 1976, vol. 13, # 5, p. 977 - 979

3
[ 134469-06-0 ]
[ 420-37-1 ]
[ 19975-56-5 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 17, p. 4539 - 4544

4
[ 23546-72-7 ]
[ 19975-56-5 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1969, vol. 311, p. 549 - 562

5
[ 67-56-1 ]
[ 96-53-7 ]
[ 19975-56-5 ]

Reference： [1] Heterocycles, 2010, vol. 81, # 2, p. 413 - 420

6
[ 35317-02-3 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Reference： [1] Tetrahedron Letters, 1972, p. 2743 - 2746

7
[ 56158-48-6 ]
[ 19975-56-5 ]

Reference： [1] Journal of Organic Chemistry, 1961, vol. 26, p. 85 - 88

[ 19975-56-5 ] Synthesis Path-Downstream 1~88

1
[ 134469-06-0 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Yield	Reaction Conditions	Operation in experiment
63%	In acetonitrile; for 3.0h;Reflux;	2-thiazole thio-ketone 2g (0.0168mol) dissolved in 20 ml of the acetonitrile, add iodomethane 1.04 ml (0.0168mol), heating reflow 3h, cooling, filtering the white solid obtained, be poured into a saturated potassium carbonate solution is 20 ml to be oily in, the methylene chloride extraction, drying, steaming dry to obtain colourless liquid 1.4g, yield 63%.
	In ethanol; at 80℃; for 12.0h;	To a solution of 49a-int (5 g, 48 mmol) in EtOH (100 mL) was added MeI (14.2 g, 0.1 mol); this was stirred at 80oC for 12 hrs. The reaction was allowed to cool to 20oC and concentrated. The mixture was poured into H2O (50 mL), extracted with EtOAc (3 × 50 mL). The combined organic layers were dried with Na2SO4and concentrated to give 49b-int which was used directly for next step without any further purification.

Reference： [1]Synthetic Communications,2006,vol. 36,p. 3339 - 3343
[2]Patent: CN105481846,2016,A .Location in patent: Paragraph 0006; 0007
[3]Journal of the American Chemical Society,1958,vol. 80,p. 3335,3338
[4]Journal of Organic Chemistry,1961,vol. 26,p. 85 - 88
[5]Helvetica Chimica Acta,1978,vol. 61,p. 3143 - 3148
[6]Chemische Berichte,1980,vol. 113,p. 3405 - 3415
[7]Patent: WO2018/49068,2018,A1 .Location in patent: Paragraph 0506

2
[ 19975-56-5 ]
2-methyl-1,3-bis-(3-methyl-benzothiazol-2-yl)-1-aza trimethinium ; iodide [ No CAS ]
1,3-bis-(3-methyl-benzothiazol-2-yl)-4-(3-methyl-4,5-dihydro-thiazol-2-yl)-1-aza-[1.1.1] tetramethinium ; iodide [ No CAS ]

Reference： [1]Patent: US2355654,1941,

3
[ 19975-56-5 ]
[ 56-40-6 ]
[ 99418-83-4 ]

Reference： [1]Journal of the American Chemical Society,1958,vol. 80,p. 3335,3338

4
[ 19975-56-5 ]
[ 77-78-1 ]
[ 114840-54-9 ]

Reference： [1]Bulletin des Societes Chimiques Belges,1957,vol. 66,p. 502,504

5
[ 19975-56-5 ]
[ 60-32-2 ]
[ 98881-18-6 ]

Reference： [1]Journal of the American Chemical Society,1958,vol. 80,p. 3335,3338

6
[ 19975-56-5 ]
dithiocarbonic acid <i>S</i>-(2-amino-ethyl ester)-<i>S'</i>-methyl ester; hydrochloride [ No CAS ]

Reference： [1]Journal of the Chemical Society,1952,p. 3094,3098, 3102

7
[ 23546-72-7 ]
[ 19975-56-5 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1969,vol. 311,p. 549 - 562

8
[ 56158-48-6 ]
[ 19975-56-5 ]

Reference： [1]Journal of Organic Chemistry,1961,vol. 26,p. 85 - 88

9
[ 96-53-7 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Reference： [1]Journal of Heterocyclic Chemistry,2014,vol. 51,p. E216-E221
[2]Journal of Heterocyclic Chemistry,1973,vol. 10,p. 791 - 794
[3]Journal of Heterocyclic Chemistry,1976,vol. 13,p. 977 - 979

10
[ 35317-02-3 ]
[ 74-88-4 ]
[ 19975-56-5 ]

Reference： [1]Tetrahedron Letters,1972,p. 2743 - 2746

11
[ 5765-44-6 ]
[ 19975-56-5 ]
[ 96600-82-7 ]

Reference： [1]Tetrahedron Letters,1985,vol. 26,p. 259 - 262

12
[ 19975-56-5 ]
[ 63559-01-3 ]
6,7-Dihydro-9H,15H-5,14-dithia-8-azadibenzo<a,e>cycloundecen-8-dithiocarbonsaeure-methylester [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1993,p. 313 - 320
[2]Liebigs Annalen der Chemie,1993,p. 313 - 320

13
[ 19975-56-5 ]
[ 58456-91-0 ]
[ 81440-91-7 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 735 - 742

14
[ 19975-56-5 ]
[ 2627-86-3 ]
[ 915214-49-2 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,1992,vol. 56,p. 1062 - 1065

15
[ 19975-56-5 ]
[ 3886-69-9 ]
[ 71432-30-9 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,1992,vol. 56,p. 1062 - 1065

16
[ 19975-56-5 ]
[ 59-88-1 ]
N-Phenyl-N'-thiazolidin-(2Z)-ylidene-hydrazine; hydrochloride [ No CAS ]

Reference： [1]Pharmazie,1993,vol. 48,p. 410 - 414

17
[ 19975-56-5 ]
[ 41052-75-9 ]
1,3-Thiazlidin-2-on-(2-chlorphenyl)hydrazon-hydrochlorid [ No CAS ]

Reference： [1]Pharmazie,1993,vol. 48,p. 410 - 414

18
[ 19975-56-5 ]
[ 78424-78-9 ]
[ 133900-51-3 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

19
[ 19975-56-5 ]
[ 35189-96-9 ]
[ 133900-49-9 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70
[2]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

20
[ 19975-56-5 ]
[ 30090-55-2 ]
[ 133900-50-2 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

21
[ 19975-56-5 ]
[ 128155-30-6 ]
[ 133900-53-5 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

22
[ 19975-56-5 ]
[ 128155-31-7 ]
[ 133900-52-4 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

23
[ 19975-56-5 ]
[ 128155-31-7 ]
[ 133900-58-0 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

24
[ 19975-56-5 ]
[ 128155-38-4 ]
[ 133900-54-6 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

25
[ 19975-56-5 ]
[ 128155-39-5 ]
[ 133900-55-7 ]

Reference： [1]Journal of Organometallic Chemistry,1991,vol. 406,p. 57 - 70

26
[ 19975-56-5 ]
[ 156-41-2 ]
[ 143543-80-0 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,1992,vol. 56,p. 1062 - 1065

27
[ 19975-56-5 ]
[ 106-95-6 ]
[ 111709-84-3 ]

Reference： [1]Canadian Journal of Chemistry,1987,vol. 65,p. 859 - 867

28
[ 19975-56-5 ]
[ 618-36-0 ]
[ 71432-30-9 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,1992,vol. 56,p. 1062 - 1065

29
[ 19975-56-5 ]
[ 89-97-4 ]
[ 72239-34-0 ]

Reference： [1]Bioscience, Biotechnology and Biochemistry,1992,vol. 56,p. 1062 - 1065

30
[ 19975-56-5 ]
[ 173281-01-1 ]
2,3,6,9-Tetrahydro-5H,7H-thiazolo<3,2-a>thiopyrano<4',3':4,5>thieno<2,3-d>pyrimidin-5-one [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1996,vol. 127,p. 319 - 324
[2]Monatshefte fur Chemie,1997,vol. 128,p. 503 - 508

31
[ 19975-56-5 ]
[ 39736-29-3 ]
2-Methylsulfanyl-6,7-dihydro-bisthiazolo[3,2-a;4',5'-d]pyrimidin-9-one [ No CAS ]