34272-64-5|2-(4-Methyl-2-thioxo-2,3-dihydrothiazol-5-yl)acetic acid| Ambeed

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Quality Control of [ 34272-64-5 ] Purity: 95% SDS Specification

COA

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NMR

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CNMR

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HPLC

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Product Details of [ 34272-64-5 ]

CAS No. :	34272-64-5
Formula :	C₆H₇NO₂S₂
M.W :	189.26
SMILES Code :	O=C(O)CC1=C(C)NC(S1)=S
MDL No. :	MFCD01750430
InChI Key :	KYBOCQHDFLVQIB-UHFFFAOYSA-N
Pubchem ID :	3035180

Safety of [ 34272-64-5 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 34272-64-5 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	5
Fraction Csp3	0.33
Num. rotatable bonds	2
Num. H-bond acceptors	2.0
Num. H-bond donors	2.0
Molar Refractivity	46.01
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	113.42 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.14
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.71
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.74
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	-0.34
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	3.81
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.41

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.67
Solubility	4.09 mg/ml ; 0.0216 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.67
Solubility	0.405 mg/ml ; 0.00214 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.57
Solubility	5.06 mg/ml ; 0.0267 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-6.95 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	1.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.56

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.64

Application In Synthesis of [ 34272-64-5 ]

* 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.

Downstream synthetic route of [ 34272-64-5 ]

[ 34272-64-5 ] Synthesis Path-Downstream 1~41

1
[ 86329-79-5 ]
[ 104301-63-5 ]
[ 34272-64-5 ]
[ 120533-30-4 ]
[ 69739-16-8 ]

References: [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 513 - 515.

2
[ 86329-79-5 ]
[ 34272-64-5 ]

References: [1]Chemical and Pharmaceutical Bulletin,1989,vol. 37,p. 367 - 372.

3
[ 34272-64-5 ]
[ 157731-85-6 ]
(6S,7S)-3-(5-Carboxymethyl-4-methyl-thiazol-2-ylsulfanylmethyl)-7-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-8-oxo-4-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2135 - 2149.

4
[ 34272-64-5 ]
[ 182068-65-1 ]
(6R,7R)-7-{2-[(Z)-2-(Acetyl-hydroxy-amino)-ethoxyimino]-2-[2-(trityl-amino)-thiazol-4-yl]-acetylamino}-3-(5-carboxymethyl-4-methyl-thiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2077 - 2080.

5
[ 34272-64-5 ]
[ 157731-90-3 ]

References: [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2135 - 2149.

6
[ 34272-64-5 ]
[ 136248-59-4 ]

References: [1]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 2135 - 2149.

7
[ 67-56-1 ]
[ 34272-64-5 ]
[ 84756-89-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid;Heating / reflux;	Reference Example 42; Methyl (4-methyl-2-mercapto-1,3-thiazol-5-yl)acetate [] To a solution of (4-methyl-2-mercapto-1,3-thiazol-5-yl) acetic acid (10 g) in methanol (200 ml) was added concentrated sulfuric acid (0.5 ml) and the mixture was heated under reflux overnight. After methanol was distilled off under reduced pressure, the reaction mixture was diluted with ethyl acetate and washed with water and saturated brine. The organic layer was dried over anhydrous magnesium sulfate, filtered, and then concentrated under reduced pressure. The residue was purified by recrystallization (hexane - ethyl acetate) to obtain an objective product (7.18 g) as crystals. Melting point 139 - 140C; 1H-NMR (CDCl3) delta 2.18 (3H, s), 3.51 (2H, s), 3.74 (3H, s), 12.15 (1H, br s).

References: [1]Patent: EP1535915,2005,A1 .Location in patent: Page/Page column 87.

8
[ 694-05-3 ]
[ 91-21-4 ]
[ 38521-46-9 ]
[ 61607-68-9 ]
[ 34803-66-2 ]
C₂₃H₁₉BrNO₂Pol [ No CAS ]
[ 20980-22-7 ]
[ 40481-13-8 ]
[ 6325-91-3 ]
[ 38026-46-9 ]
[ 37052-78-1 ]
[ 2637-37-8 ]
[ 64415-07-2 ]
[ 57658-36-3 ]
[ 34272-64-5 ]
[ 29490-19-5 ]
[ 24854-43-1 ]
[ 2252-63-3 ]
[ 6670-13-9 ]
[ 131242-36-9 ]
[ 35071-17-1 ]
[ 13906-09-7 ]
[ 2349-58-8 ]
[ 6640-24-0 ]
[ 51639-48-6 ]
C₂₈H₂₇N₂O₂Pol [ No CAS ]
C₂₇H₂₂N₃O₂PolS [ No CAS ]
C₂₆H₂₃N₄O₂PolS [ No CAS ]
C₂₆H₂₂N₃O₂PolS₂ [ No CAS ]
C₂₈H₂₄N₃O₂PolS [ No CAS ]
C₃₂H₂₅N₂O₂PolS [ No CAS ]
C₂₉H₂₃N₂O₄PolS [ No CAS ]
C₂₈H₂₉N₆O₂PolS [ No CAS ]
C₃₂H₂₉N₂O₂Pol [ No CAS ]
C₂₆H₂₂N₅O₄PolS [ No CAS ]
C₃₂H₃₁N₄O₂Pol [ No CAS ]
C₃₁H₃₀N₅O₂Pol [ No CAS ]
C₃₁H₂₆N₃O₃PolS [ No CAS ]
C₃₁H₂₄N₃O₃PolS [ No CAS ]
C₂₉H₂₅N₂O₄PolS₂ [ No CAS ]
C₃₃H₃₁FN₃O₂Pol [ No CAS ]
C₃₀H₂₆N₃O₅PolS [ No CAS ]
C₃₀H₂₃N₄O₄PolS [ No CAS ]
C₃₅H₃₂N₃O₂Pol [ No CAS ]
C₃₃H₃₁ClN₃O₂Pol [ No CAS ]
C₃₈H₂₉N₂O₃PolS [ No CAS ]
C₃₃H₂₄F₃N₂O₂PolS [ No CAS ]
C₃₅H₃₄N₃O₃Pol [ No CAS ]
C₃₈H₃₀N₃O₂PolS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS);	Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.

References: [1]Patent: US2006/167057,2006,A1 .Location in patent: Page/Page column 80-82.

9
[ 694-05-3 ]
[ 91-21-4 ]
[ 38521-46-9 ]
[ 61607-68-9 ]
[ 34803-66-2 ]
C₂₂H₁₈BrN₂O₂Pol [ No CAS ]
[ 20980-22-7 ]
[ 40481-13-8 ]
[ 6325-91-3 ]
[ 38026-46-9 ]
[ 37052-78-1 ]
[ 2637-37-8 ]
[ 64415-07-2 ]
[ 57658-36-3 ]
[ 34272-64-5 ]
[ 29490-19-5 ]
[ 24854-43-1 ]
[ 2252-63-3 ]
[ 6670-13-9 ]
[ 131242-36-9 ]
[ 35071-17-1 ]
[ 13906-09-7 ]
[ 2349-58-8 ]
[ 6640-24-0 ]
[ 51639-48-6 ]
C₂₇H₂₆N₃O₂Pol [ No CAS ]
C₂₆H₂₁N₄O₂PolS [ No CAS ]
C₂₅H₂₂N₅O₂PolS [ No CAS ]
C₂₅H₂₁N₄O₂PolS₂ [ No CAS ]
C₂₇H₂₃N₄O₂PolS [ No CAS ]
C₃₁H₂₄N₃O₂PolS [ No CAS ]
C₂₈H₂₂N₃O₄PolS [ No CAS ]
C₂₇H₂₈N₇O₂PolS [ No CAS ]
C₃₁H₂₈N₃O₂Pol [ No CAS ]
C₂₅H₂₁N₆O₄PolS [ No CAS ]
C₃₁H₃₀N₅O₂Pol [ No CAS ]
C₃₀H₂₅N₄O₃PolS [ No CAS ]
C₃₀H₂₉N₆O₂Pol [ No CAS ]
C₃₀H₂₃N₄O₃PolS [ No CAS ]
C₃₂H₃₀ClN₄O₂Pol [ No CAS ]
C₂₉H₂₂N₅O₄PolS [ No CAS ]
C₂₈H₂₄N₃O₄PolS₂ [ No CAS ]
C₂₉H₂₅N₄O₅PolS [ No CAS ]
C₃₂H₃₀FN₄O₂Pol [ No CAS ]
C₃₄H₃₁N₄O₂Pol [ No CAS ]
C₃₄H₃₃N₄O₃Pol [ No CAS ]
C₃₂H₂₃F₃N₃O₂PolS [ No CAS ]
C₃₇H₂₈N₃O₃PolS [ No CAS ]
C₃₇H₂₉N₄O₂PolS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS);	Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.

References: [1]Patent: US2006/167057,2006,A1 .Location in patent: Page/Page column 80-82.

10
[ 694-05-3 ]
[ 91-21-4 ]
[ 38521-46-9 ]
[ 61607-68-9 ]
[ 34803-66-2 ]
C₂₉H₂₃BrNO₂Pol [ No CAS ]
[ 20980-22-7 ]
[ 40481-13-8 ]
[ 6325-91-3 ]
[ 38026-46-9 ]
[ 37052-78-1 ]
[ 2637-37-8 ]
[ 64415-07-2 ]
[ 57658-36-3 ]
[ 34272-64-5 ]
[ 29490-19-5 ]
[ 24854-43-1 ]
[ 2252-63-3 ]
[ 6670-13-9 ]
[ 131242-36-9 ]
[ 35071-17-1 ]
[ 13906-09-7 ]
[ 2349-58-8 ]
[ 6640-24-0 ]
[ 51639-48-6 ]
C₃₃H₂₆N₃O₂PolS [ No CAS ]
C₃₄H₃₁N₂O₂Pol [ No CAS ]
C₃₂H₂₇N₄O₂PolS [ No CAS ]
C₃₄H₂₈N₃O₂PolS [ No CAS ]
C₃₂H₂₆N₃O₂PolS₂ [ No CAS ]
C₃₈H₂₉N₂O₂PolS [ No CAS ]
C₃₅H₂₇N₂O₄PolS [ No CAS ]
C₃₈H₃₃N₂O₂Pol [ No CAS ]
C₃₄H₃₃N₆O₂PolS [ No CAS ]
C₃₂H₂₆N₅O₄PolS [ No CAS ]
C₃₇H₂₈N₃O₃PolS [ No CAS ]
C₃₈H₃₅N₄O₂Pol [ No CAS ]
C₃₇H₃₄N₅O₂Pol [ No CAS ]
C₃₇H₃₀N₃O₃PolS [ No CAS ]
C₃₅H₂₉N₂O₄PolS₂ [ No CAS ]
C₃₆H₂₇N₄O₄PolS [ No CAS ]
C₃₆H₃₀N₃O₅PolS [ No CAS ]
C₄₁H₃₆N₃O₂Pol [ No CAS ]
C₃₉H₃₅FN₃O₂Pol [ No CAS ]
C₃₉H₃₅ClN₃O₂Pol [ No CAS ]
C₃₉H₂₈F₃N₂O₂PolS [ No CAS ]
C₄₄H₃₃N₂O₃PolS [ No CAS ]
C₄₁H₃₈N₃O₃Pol [ No CAS ]
C₄₄H₃₄N₃O₂PolS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS);	Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.

References: [1]Patent: US2006/167057,2006,A1 .Location in patent: Page/Page column 80-82.

11
[ 694-05-3 ]
[ 91-21-4 ]
[ 38521-46-9 ]
[ 61607-68-9 ]
[ 34803-66-2 ]
C₂₉H₂₃ClNO₂Pol [ No CAS ]
[ 20980-22-7 ]
[ 40481-13-8 ]
[ 6325-91-3 ]
[ 38026-46-9 ]
[ 37052-78-1 ]
[ 2637-37-8 ]
[ 64415-07-2 ]
[ 57658-36-3 ]
[ 34272-64-5 ]
[ 29490-19-5 ]
[ 24854-43-1 ]
[ 2252-63-3 ]
[ 6670-13-9 ]
[ 131242-36-9 ]
[ 35071-17-1 ]
[ 13906-09-7 ]
[ 2349-58-8 ]
[ 6640-24-0 ]
[ 51639-48-6 ]
C₃₃H₂₆N₃O₂PolS [ No CAS ]
C₃₄H₃₁N₂O₂Pol [ No CAS ]
C₃₂H₂₇N₄O₂PolS [ No CAS ]
C₃₄H₂₈N₃O₂PolS [ No CAS ]
C₃₂H₂₆N₃O₂PolS₂ [ No CAS ]
C₃₈H₂₉N₂O₂PolS [ No CAS ]
C₃₅H₂₇N₂O₄PolS [ No CAS ]
C₃₄H₃₃N₆O₂PolS [ No CAS ]
C₃₈H₃₃N₂O₂Pol [ No CAS ]
C₃₂H₂₆N₅O₄PolS [ No CAS ]
C₃₇H₃₀N₃O₃PolS [ No CAS ]
C₃₇H₃₄N₅O₂Pol [ No CAS ]
C₃₈H₃₅N₄O₂Pol [ No CAS ]
C₃₇H₂₈N₃O₃PolS [ No CAS ]
C₃₅H₂₉N₂O₄PolS₂ [ No CAS ]
C₃₆H₂₇N₄O₄PolS [ No CAS ]
C₃₉H₃₅FN₃O₂Pol [ No CAS ]
C₃₆H₃₀N₃O₅PolS [ No CAS ]
C₃₉H₃₅ClN₃O₂Pol [ No CAS ]
C₄₁H₃₆N₃O₂Pol [ No CAS ]
C₃₉H₂₈F₃N₂O₂PolS [ No CAS ]
C₄₄H₃₃N₂O₃PolS [ No CAS ]
C₄₁H₃₈N₃O₃Pol [ No CAS ]
C₄₄H₃₄N₃O₂PolS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; for 20h;Combinatorial reaction / High throughput screening (HTS);	Each resin from Step 3 was distributed into 24 fritted syringes (Torvig, 50 mg each, 50 mumol), for a total of 96 syringes, and was swelled in NMP (1 mL) for 30 min. The solvent was removed by filtration. Twenty-four solutions of the building blocks listed below (10 mmol each) and DIBA (3.5 mL, 20 mmol) in NMP (10 mL) were prepared. 3 mL of the 24 solutions was added to the 24 syringes for each resin from Step 3, accordingly. The suspensions were then shaken for 20 h on a Titer Plate Shaker. The reaction mixture was filtered and washed 5 times with methylene chloride (5 mL), 3 times with THF (5 mL), 3 times THF/H2O (3/1 v/v, 5 mL), and 3 times with THF (5 mL). The resins were then dried overnight under vacuum.

References: [1]Patent: US2006/167057,2006,A1 .Location in patent: Page/Page column 80-82.

12
[ 79-08-3 ]
[ 34272-64-5 ]
[ 105523-34-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide;	EXAMPLE 5 (2-Carboxymethylthio-4-methyl-1,3-thiazol-5-yl)acetic acid 7.6 g of 2-mercapto-4-methyl-1,3-thiazol-5-ylacetic acid are dissolved in 50 ml of 2N sodium hydroxide solution, and 6.9 g of bromoacetic acid are added. The mixture is heated on a steam bath for 3 h and, during this, the pH is maintained at 8 by adjustment with 2N NaOH. After the solution has been cooled it is filtered and acidified. 6.5 g of melting point 180 C. are obtained. 1 H-NMR (d6 -DMSO): delta(ppm): 2.25 (s, CH3 -thiazole, 3H), 3.70 (s, 5-CH2 -thiazole, 2H), 3.93 (s, 2-CH2 -S-thiazole, 2H).

References: [1]Patent: US4762848,1988,A .

13
[ 107-94-8 ]
[ 34272-64-5 ]
[2-(2-Carboxyethylthio)-4-methyl-1,3-thiazol-5-yl]acetic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide;	EXAMPLE 6 [2-(2-Carboxyethylthio)-4-methyl-1,3-thiazol-5-yl]acetic acid 3.14 g of 2-mercapto-4-methyl-1,3-thiazol-5-ylacetic acid are dissolved in 40 ml of N sodium hydroxide solution, and 2.16 g of 3-chloropropionic acid are added. After addition of a further 10 ml of N NaOH solution, the mixture is heated on a steam bath for 5 h. The solution is acidified and cooled to complete crystallization. Filtration and recrystallization twice from ethyl acetate provided 2.5 g of melting point 124 C. The hydrate can be obtained by recrystallization from water. 1.0 g provided 0.9 g of melting point 93 C. 1 H-NMR (d6 -DMSO):delta(ppm) =2.17 (s, 4-CH3 -thiazole, 3H), 2.61 and 3.21 (2xt, J=7 Hz, --CH2 CH2 --, 4H), 3.72 (s, 4--CH2 -thiazole, 2H).

References: [1]Patent: US4762848,1988,A .

14
[ 34272-64-5 ]
[ 84756-89-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In methanol;	Stage 1 Methyl 2-mercapto-4-methyl-1,3-thiazol-5-ylacetate 27.0 g (0.14 mole) of 2-mercapto-4-methyl-1,3-thiazol-5-ylacetic acid are dissolved in 230 ml of methanol, and 6 ml of concentrated HCl are added dropwise. The mixture is then stirred at room temperature for 4 h, and the precipitate is filtered off with suction and washed with a little methanol. Yield 14.3 g=49.3%. A further 12.0 g=41.4% are obtained from the mother liquor. Melting point 134-135 C. NMR (d6 -DMSO) delta=8.67 ppm s broad, 1H, --SH; 3.30 ppm s 2H CH2 --COOCH3; 2.03 ppm s 3H 4--CH3.

References: [1]Patent: US4762848,1988,A .

15
[ 34272-64-5 ]
3-acetoxymethyl-7-aminoceph-3-em-4-carboxylic acid [ No CAS ]
7-β-Amino-3-(5-carboxymethyl-4-methyl-1,3-thiazol-2-yl-thiomethyl)-ceph-3-em-4-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; sodium hydrogencarbonate; In water;	EXAMPLE 172 7-beta-Amino-3-(5-carboxymethyl-4-methyl-1,3-thiazol-2-yl-thiomethyl)-ceph-3-em-4-carboxylic acid 2.7 g (0.01 mole) of 7-aminocephalosporanic acid and 1.9 g (0.01 mole) of <strong>[34272-64-5]5-carboxymethyl-2-mercapto-4-methyl-1,3-thiazole</strong> are suspended in 250 ml of water. Sodium bicarbonate is added until a clear solution has formed. The reaction solution is heated to 50 C. for 4 hours, whilst keeping the pH value constant at the neutral point. The solution is allowed to cool and is extracted several times with ethyl acetate and the aqueous phase is adjusted to a pH value of 2 with 2 N HCl. The precipitate is filtered off, washed several times with alcohol and ether and dried. 3.7 g of the title compound of melting point 195-196 C. (decomposition) are obtained. NMR (d6 -DMSO, 60 MHz): delta=2.17 ppm (s, 3H, =C--CH3), delta=3.52 ppm (AB, 2H, 2--CH2 --), delta=3.68 ppm (s, 2H, =C--CH2 --COO--) delta=4.31 ppm (AB, 2H, 3--CH2 --S--) and delta=4.80 ppm (m, 2H, 6--CH--+7--CH--).

References: [1]Patent: US4278793,1981,A .

16
[ 23877-12-5 ]
[ 34272-64-5 ]
[ 886527-23-7 ]

Yield	Reaction Conditions	Operation in experiment
		[Example 20] {2-[(2-tert-butoxy-1,1-dimethyl-2-oxoethyl)thio]-4-methyl-1,3-thiazol-5-yl}acetic acid; [Show Image] Commercially available (2-mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid (15 g) was dissolved in methanol (360 mL) and 1N aqueous sodium hydroxide solution (174 mL), 2-bromo-2-methylpropionic acid tert-butyl ester (19.4 g) was added, and the mixture was stirred at 60C for 6 hr. The reaction mixture was concentrated, the residue was dissolved in water, and the mixture was acidified with 10% aqueous citric acid solution. The precipitated solid was collected by filtration, and dried under reduced pressure to give the title compound (25 g) as a white solid. 1H-NMR (CDCl3, 300 MHz) delta: 1.43 (9H,s), 1.56 (6H,s), 2.37 (3H,s), 3 . 77 (2H, s) .

References: [1]Patent: EP1816128,2007,A1 .Location in patent: Page/Page column 38-39.

17
[ 75-09-2 ]
[ 7732-18-5 ]
[ 753-73-1 ]
[ 34272-64-5 ]
(CH₂SC₃NS(CH₃)CH₂COOSn₄O₄(CH₃)10OOCCH₂C₃NS(CH₃)S)2 [ No CAS ]

References: [1]Dalton Transactions,2004,p. 1785 - 1786.

18
[ 818-08-6 ]
[ 34272-64-5 ]
[ 823235-04-7 ]

References: [1]Inorganica Chimica Acta,2004,vol. 357,p. 4322 - 4326.

19
[ 15529-49-4 ]
[ 34272-64-5 ]
[ruthenium(II)chloride(triphenylphosphine)3(2-mercapto-4-methyl-5-thiadiazolacetic acide(-H))] [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 994 - 1001.

20
[ 157072-60-1 ]
[ 34272-64-5 ]
trans-[ruthenium(II)chloride(carbonyl)(triphenylphosphine)2(2-mercapto-4-methyl-5-thiadiazolacetic acide(-H))] [ No CAS ]

References: [1]Journal of Organometallic Chemistry,2010,vol. 695,p. 994 - 1001.

21
[ 34272-64-5 ]
[ 1234579-21-5 ]