methyl (2Z)-2-[(2E)-2-[3-[(E)-2-(5-methoxycarbonyl-3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3-[4-(trioxidanylsulfanyl)butyl]-1,3-benzothiazole-5-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: methyl (2Z)-2-[(2E)-2-[3-[(E)-2-(5-methoxycarbonyl-3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3-[4-(trioxidanylsulfanyl)butyl]-1,3-benzothiazole-5-carboxylate
• 化学式: C42H52N3O9S3+
• 分子量: 839.1
• InChiKey: CVBWZKBYXMEHTL-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  9.6
• 重原子数：
  57
• 可旋转键数：
  19
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  203
• 氢给体数：
  1
• 氢受体数：
  14

文献信息

• NOVEL INTERMEDIATE COMPOUNDS FOR THE PREPARATION OF MESO-SUBSTITUTED CYANINE, MEROCYANINE AND OXONOLE DYES
  申请人：Callant Paul

  公开号：US20100274023A1

  公开（公告）日：2010-10-28

  The present invention provides new intermediate compounds enabling the preparation of N-meso substituted cyanine, merocyanine or oxonole dyes wherein the N-meso substituent comprises electron withdrawing groups and wherein such N-meso substituents are introduced at the intermediate level. These intermediates enable the formation of dyes having in the meso-position N-substituents comprising electron withdrawing groups without the need for further derivatization of the meso-substituent at the dye level.