4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid methyl ester | 76816-22-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid methyl ester
• 英文别名: 2-Mercapto-4-methyl-5-methoxycarbonyl-1,3-thiazole；methyl 4-methyl-2-mercaptothiazole-5-carboxylate；methyl 2-mercapto4-methylthiazole-5-carboxylate；Methyl 4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylate；methyl 4-methyl-2-sulfanylidene-3H-1,3-thiazole-5-carboxylate
• CAS: 76816-22-3
• 化学式: C₆H₇NO₂S₂
• mdl: MFCD04223228
• 分子量: 189.259
• InChiKey: DVBOFIBBCJQFBE-UHFFFAOYSA-N

物化性质

• 熔点：
  179-180 °C(Solv: benzene (71-43-2))
• 沸点：
  280.8±50.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  95.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid methyl ester 在 sodium hydroxide 作用下， 生成 5-噻唑羧酸，2,3-二氢-4-甲基-2-硫代-
  参考文献：
  名称：

  Thiazolethiols and their Derivatives

  摘要：

  DOI：

  10.1021/ja01097a029
• 作为产物：
  描述：

  2-氯乙酰乙酸甲酯 、 二硫代氨基甲酸铵 生成 4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid methyl ester
  参考文献：
  名称：

  Thiazolethiols and their Derivatives

  摘要：

  DOI：

  10.1021/ja01097a029

文献信息

• Oxazoles and their agricultural compositions
  申请人：Zeneca Limited

  公开号：US05705516A1

  公开（公告）日：1998-01-06

  A compound having the formula R--S(O).sub.n CH.sub.2 CH.sub.2 CH.dbd.CF.sub.2, wherein R is a phenyl group or a heterocyclic group selected from furyl, thienyl, isoxazolyl, isothiazolyl, oxazolyl, thiazolyl, imidazolyl, pyrazolyl, 1,2,4-oxadiazolyl, 1,2,4-thiadiazolyl, 1,3,4-oxadiazolyl, 1,3,4-thidiazolyl, tetrazolyl, pyridyl, pyridazinyl, pyrazinyl, 1,2,3-triazinyl, 1,3,4-triazinyl, and 1,3,5-triazinyl groups, said phenyl or heterocyclic group being optionally substituted by optionally substituted alkyl, optionally substituted alkenyl, alkynyl, cycloalkyl, alkylcycloalkyl, alkoxy, alkenyloxy, alkynyloxy, hydroxyalkyl, alkoxyalkyl, optionally substituted aryl, optionally substituted arylalkyl, optionally substituted heteroaryl, optionally substituted heteroarylalkyl, optionally substituted aryloxy, optionally substituted arylalkoxy, optionally substituted aryloxyalkyl, optionally substituted heteroaryloxy, optionally substituted heteroarylalkoxy, optionally substituted heteroaryloxyalkyl, haloalkyl, haloalkenyl, haloalkynyl, haloalkoxy, haloalkenyloxy, haloalkynyloxy, halogen, hydroxy, cyano, nitro, --NR7R8, --NR7COR8, --NR7CSR8, --NR7SO2R8, --N(SO2R7)(SO2R8), --COR7, --CONR7R8, -alkylCONR7R8, --CR7NR8, --COOR7, --OCOR7, --SR7, --SOR7, --SO2R7, -alkylSR7, -alkylSOR7, -alkylSO2R7, --OSO2R7, --SO2NR7R8, --CSNR7R8, --SiR7R8R9, --OCH2CO2R7, --OCH2CH2CO2R7, --CONR7SO2R8, -alkylCONR7SO2R8, --NHCONR7R8, --NHCSNR7R8, or an adjacent pair of R1, R2, R3, R4, R5 and R6 when taken together form a fused 5- or 6-membered carbocyclic or heterocyclic ring; R7, R8 and R9 are each independently hydrogen, optionally substituted alkyl, optionally substituted alkenyl, alkynyl, optionally substituted aryl or optionally substituted arylalkyl, haloalkyl, haloalkenyl, haloalkynyl, halogen or hydroxy.

  具有化学式R--S(O).sub.n CH.sub.2 CH.sub.2 CH.dbd.CF.sub.2的化合物，其中R是苯基或从呋喃基，噻吩基，异噁唑基，异硫唑基，噁唑基，噻唑基，咪唑基，吡唑基，1,2,4-噁二唑基，1,2,4-硫二唑基，1,3,4-噁二唑基，1,3,4-硫二唑基，四唑基，吡啶基，吡啶嗪基，吡嗪基，1,2,3-三嗪基，1,3,4-三嗪基和1,3,5-三嗪基中选择的杂环基，所述苯基或杂环基可以选择地被可选择地取代的烷基，可选择地取代的烯烃基，炔基，环烷基，烷基环烷基，烷氧基，烯氧基，炔氧基，羟基烷基，烷氧基烷基，可选择地取代的芳基，可选择地取代的芳基烷基，可选择地取代的杂芳基，可选择地取代的杂芳基烷基，可选择地取代的芳氧基，可选择地取代的芳基氧基，可选择地取代的芳氧基烷基，可选择地取代的杂芳氧基，可选择地取代的杂芳基氧基烷基，卤代烷基，卤代烯烃基，卤代炔基，卤代烷氧基，卤代烯氧基，卤代炔氧基，卤素，羟基，氰基，硝基，--NR7R8，--NR7COR8，--NR7CSR8，--NR7SO2R8，--N(SO2R7)(SO2R8)，--COR7，--CONR7R8，-烷基CONR7R8，--CR7NR8，--COOR7，--OCOR7，--SR7，--SOR7，--SO2R7，-烷基SR7，-烷基SOR7，-烷基SO2R7，--OSO2R7，--SO2NR7R8，--CSNR7R8，--SiR7R8R9，--OCH2CO2R7，--OCH2CH2CO2R7，--CONR7SO2R8，-烷基CONR7SO2R8，--NHCONR7R8，--NHCSNR7R8，或R1，R2，R3，R4，R5和R6的相邻对一起形成融合的5-或6-成员碳环或杂环环时；R7，R8和R9分别独立地是氢，可选择地取代的烷基，可选择地取代的烯烃基，炔基，可选择地取代的芳基或可选择地取代的芳基烷基，卤代烷基，卤代烯烃基，卤代炔基，卤素或羟基。
• Leukotriene antagonists containing tetrazolyl groups
  申请人：SmithKline Beecham Corporation

  公开号：US05143931A1

  公开（公告）日：1992-09-01

  This invention relates to alkanoic acid compounds having phenyl and heteroarylthio substituents which are useful as leukotriene antagonists and pharmaceutical compositions containing such compounds. This invention also relates to methods of treating diseases in which leukotrienes are a factor by administration of an effective amount of the above compounds or compositions.

  本发明涉及具有苯基和杂环硫取代基的烷酸化合物，其作为白三烯拮抗剂具有用途，并且包含这些化合物的药物组合物。本发明还涉及通过给予上述化合物或组合物的有效量来治疗白三烯是因素的疾病的方法。
• Cephemderivate und Verfahren zu ihrer Herstellung
  申请人：HOECHST AKTIENGESELLSCHAFT

  公开号：EP0064256A2

  公开（公告）日：1982-11-10

  Cephemderivate der allgemeinen Formel gegen bakterielle Infektionen wirksame pharmazeutische Präparate, die solche Cephemderivate enthalten, Verfahren zur Herstellung der Cephemderivate und der pharmazeutischen Präparate und Verwendung der Cephemderivate zur Bekämpfung bakterieller Infektionen.

  通式为 Cephem 衍生物 含有此类 Cephem 衍生物的可有效防治细菌感染的药物组合物，Cephem 衍生物和药物组合物的制备工艺，以及 Cephem 衍生物在防治细菌感染方面的用途。
• Discovery and structure-activity relationship of a series of 1-carba-1-dethiacephems exhibiting activity against methicillin-resistant Staphylococcus aureus
  作者：Robert J. Ternansky、Susan E. Draheim、Andrew J. Pike、F. William Bell、Sarah J. West、Christopher L. Jordan、C. Y. Ernie Wu、David A. Preston、William Alborn

  DOI：10.1021/jm00066a006

  日期：1993.7

  The synthesis and antimicrobial activity of several new 1-carba-1-dethiacephalosporins is described. The discovery of unique activity of some of the analogues against methicillin-resistant Staphylococcus aureus led to the development of a structure-activity relationship designed to optimize this activity. The results of this investigation along with the pharmacokinetic select compounds are described.
• Thiazolethiols and Their Derivatives
  作者：JOHN J. D'AMICO、THOMAS W. BARTRAM

  DOI：10.1021/jo01078a014

  日期：1960.8