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ethyl 2-[2-(allylamino)thiazol-4-yl]acetate

中文名称
——
中文别名
——
英文名称
ethyl 2-[2-(allylamino)thiazol-4-yl]acetate
英文别名
Ethyl [2-(prop-2-en-1-ylamino)-1,3-thiazol-4-yl]acetate;ethyl 2-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]acetate
ethyl 2-[2-(allylamino)thiazol-4-yl]acetate化学式
CAS
——
化学式
C10H14N2O2S
mdl
MFCD02187588
分子量
226.299
InChiKey
HHSLGYAHOAGJCS-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.1
  • 重原子数:
    15
  • 可旋转键数:
    7
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.4
  • 拓扑面积:
    79.5
  • 氢给体数:
    1
  • 氢受体数:
    5

反应信息

  • 作为产物:
    描述:
    烯丙基硫脲4-氯乙酰乙酸乙酯对甲苯磺酸硫酸 作用下, 以 甲醇乙醇 为溶剂, 反应 25.0h, 以60%的产率得到ethyl 2-[2-(allylamino)thiazol-4-yl]acetate
    参考文献:
    名称:
    2-Allylaminothiazole and 2-allylaminodihydrothiazole derivatives: synthesis, characterization, and evaluation of bioactivity
    摘要:
    Some reactions of selected chlorooxoesters and haloesters with a 1-allylthiourea under various conditions have been performed. The reactions have been performed in methanol in alkaline and neutral environment. Condensation of 1-allylthiourea with chlorooxoesters has been further led via acetal as intermediate compound. As a result, the compounds containing thiazole and a 4,5-dihydrothiazole ring with a good yield have been obtained. The structures of the compounds were verified by H-1 NMR, C-13 NMR as well as X-ray diffraction analysis. Due to the potential biological activity of the synthesized compounds, the parameters of their bioavailability have been determined, and the probability of pharmacological action has been defined. All of the obtained compounds fulfilled the rule of five, which indicate their good absorption after oral intake. The probability of pharmacological action and potential targets calculated for the obtained compounds show that they can be potential drugs.
    DOI:
    10.1007/s00706-015-1539-z
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文献信息

  • 2-Allylaminothiazole and 2-allylaminodihydrothiazole derivatives: synthesis, characterization, and evaluation of bioactivity
    作者:Renata Studzińska、Aleksandra Karczmarska-Wódzka、Anna Kozakiewicz、Renata Kołodziejska、Renata Paprocka、Marcin Wróblewski、Beata Augustyńska、Bożena Modzelewska-Banachiewicz
    DOI:10.1007/s00706-015-1539-z
    日期:2015.10
    Some reactions of selected chlorooxoesters and haloesters with a 1-allylthiourea under various conditions have been performed. The reactions have been performed in methanol in alkaline and neutral environment. Condensation of 1-allylthiourea with chlorooxoesters has been further led via acetal as intermediate compound. As a result, the compounds containing thiazole and a 4,5-dihydrothiazole ring with a good yield have been obtained. The structures of the compounds were verified by H-1 NMR, C-13 NMR as well as X-ray diffraction analysis. Due to the potential biological activity of the synthesized compounds, the parameters of their bioavailability have been determined, and the probability of pharmacological action has been defined. All of the obtained compounds fulfilled the rule of five, which indicate their good absorption after oral intake. The probability of pharmacological action and potential targets calculated for the obtained compounds show that they can be potential drugs.
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同类化合物

伊莫拉明 (5aS,6R,9S,9aR)-5a,6,7,8,9,9a-六氢-6,11,11-三甲基-2-(2,3,4,5,6-五氟苯基)-6,9-甲基-4H-[1,2,4]三唑[3,4-c][1,4]苯并恶嗪四氟硼酸酯 (5-氨基-1,3,4-噻二唑-2-基)甲醇 齐墩果-2,12-二烯[2,3-d]异恶唑-28-酸 黄曲霉毒素H1 高效液相卡套柱 非昔硝唑 非布索坦杂质Z19 非布索坦杂质T 非布索坦杂质K 非布索坦杂质E 非布索坦杂质67 非布索坦杂质65 非布索坦杂质64 非布索坦杂质61 非布索坦代谢物67M-4 非布索坦代谢物67M-2 非布索坦代谢物 67M-1 非布索坦-D9 非布索坦 非唑拉明 雷西纳德杂质H 雷西纳德 阿西司特 阿莫奈韦 阿米苯唑 阿米特罗13C2,15N2 阿瑞匹坦杂质 阿格列扎 阿扎司特 阿尔吡登 阿塔鲁伦中间体 阿培利司N-1 阿哌沙班杂质26 阿哌沙班杂质15 阿可替尼 阿作莫兰 阿佐塞米 镁(2+)(Z)-4'-羟基-3'-甲氧基肉桂酸酯 锌1,2-二甲基咪唑二氯化物 铵2-(4-氯苯基)苯并恶唑-5-丙酸盐 铬酸钠[-氯-3-[(5-二氢-3-甲基-5-氧代-1-苯基-1H-吡唑-4-基)偶氮]-2-羟基苯磺酸基][4-[(3,5-二氯-2-羟基苯 铁(2+)乙二酸酯-3-甲氧基苯胺(1:1:2) 钠5-苯基-4,5-二氢吡唑-1-羧酸酯 钠3-[2-(2-壬基-4,5-二氢-1H-咪唑-1-基)乙氧基]丙酸酯 钠3-(2H-苯并三唑-2-基)-5-仲-丁基-4-羟基苯磺酸酯 钠(2R,4aR,6R,7R,7aS)-6-(2-溴-9-氧代-6-苯基-4,9-二氢-3H-咪唑并[1,2-a]嘌呤-3-基)-7-羟基四氢-4H-呋喃并[3,2-D][1,3,2]二氧杂环己膦烷e-2-硫醇2-氧化物 野麦枯 野燕枯 醋甲唑胺