Thiazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide | 742097-64-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Thiazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide
• 英文别名: N-(4-isothiocyanatophenyl)-1,3-thiazole-4-carboxamide
• CAS: 742097-64-9
• 化学式: C₁₁H₇N₃OS₂
• 分子量: 261.328
• InChiKey: CMFYEBBLFRJKTF-UHFFFAOYSA-N

物化性质

• 沸点：
  366.0±22.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  115
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (S)-1-[3,5-二(三氟甲基)苯基)乙胺 、 Thiazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide 以 乙腈 为溶剂， 生成 N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
  参考文献：
  名称：

  Thiourea inhibitors of herpes viruses. Part 2: N-Benzyl-N′-arylthiourea inhibitors of CMV

  摘要：

  A series of highly potent thiourea inhibitors of cytomegalovirus (CMV) with improved stability properties was prepared and evaluated. Compound 29 inhibited the virus in cultured HFF cells with IC50 of 0.2 nM. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2004.04.093
• 作为产物：
  描述：

  {4-[(Thiazole-4-carbonyl)-amino]-phenyl}-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 生成 Thiazole-4-carboxylic acid (4-isothiocyanato-phenyl)-amide
  参考文献：
  名称：

  Thiourea inhibitors of herpes viruses. part 1: bis-(aryl)thiourea inhibitors of CMV

  摘要：

  Bis-(aryl)thioureas were found to be potent and selective inhibitors of cytomegalovirus (CMV) in cultured HFF cells. Of these, the thiazole analogue 38 was investigated as a potential development candidate. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00586-9

文献信息

• [EN] THIOUREA INHIBITORS OF HERPES VIRUSES<br/>[FR] THIO-UREES INHIBITRICES DES VIRUS DE L'HERPES
  申请人：AMERICAN HOME PROD

  公开号：WO2000034268A1

  公开（公告）日：2000-06-15

  Compounds of formula (I) wherein A is heteroaryl; R9-R12 are independently hydrogen, alkyl of 1 to 4 carbon atoms, perhaloalkyl of 1 to 4 carbon atoms, halogen, alkoxy of 1 to 4 carbon atoms, or cyano, or R9 and R10 or R11 and R12 may be taken together to form aryl of 5 to 7 carbon atoms; W is O, NR6, or is absent; G is aryl or heteroaryl; and X is a bond, -NH, alkyl of 1 to 6 carbon atoms, alkenyl of 1 to 6 carbon atoms, alkoxy of 1 to 6 carbon atoms, thioalkyl of 1 to 6 carbon atoms, alkylamino of 1 to 6 carbon atoms, or (CH)J; and J is alkyl of 1 to 6 carbon atoms, cycloalkyl of 3 to 7 carbon atoms, phenyl or benzyl; and n is an integer from 1 to 6; or a pharmaceutical salt thereof, useful in the treatment of diseases associated with herpes viruses including human cytomegalovirus, herpes simplex viruses, Epstein-Barr virus, varicella-zoster virus, human herpesviruses-6 and -7, and Kaposi herpesvirus.

  化合物的式子（I），其中A是杂环芳基；R9-R12独立地是氢，1到4个碳原子的烷基，1到4个碳原子的全氟烷基，卤素，1到4个碳原子的烷氧基，或氰基，或者R9和R10或R11和R12可以结合成5到7个碳原子的芳基；W是O，NR6，或不存在；G是芳基或杂环芳基；X是键，-NH，1到6个碳原子的烷基，1到6个碳原子的烯基，1到6个碳原子的烷氧基，1到6个碳原子的硫代烷基，1到6个碳原子的烷基氨基，或（CH）J；J是1到6个碳原子的烷基，3到7个碳原子的环烷基，苯基或苄基；n是1到6的整数；或其药用盐，用于治疗与疱疹病毒相关的疾病，包括人类巨细胞病毒，单纯疱疹病毒，埃普斯坦-巴尔病毒，水痘-带状疱疹病毒，人类疱疹病毒6和7，以及卡波西疱疹病毒。
• ALPHA-METHYLBENZYL-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES CONTAINING A PHENYLENEDIAMINE GROUP
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：EP1137645A2

  公开（公告）日：2001-10-04
• THIOUREA INHIBITORS OF HERPES VIRUSES
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：EP1137632A1

  公开（公告）日：2001-10-04
• ACETAMIDE AND SUBSTITUTED ACETAMIDE-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：EP1137633A2

  公开（公告）日：2001-10-04
• HETEROCYCLIC CARBOXAMIDE-CONTAINING THIOUREA INHIBITORS OF HERPES VIRUSES CONTAINING A SUBSTITUTED PHENYLENEDIAMINE GROUP
  申请人：AMERICAN HOME PRODUCTS CORPORATION

  公开号：EP1144399A2

  公开（公告）日：2001-10-17