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2-imino-3-(2-methylthioethyl)-6-trifluoromethoxy-2-benzothiazoline hydrochloride

中文名称
——
中文别名
——
英文名称
2-imino-3-(2-methylthioethyl)-6-trifluoromethoxy-2-benzothiazoline hydrochloride
英文别名
3-(2-methylthio-ethyl)-2-imino-6-trifluoromethoxy-benzothiazoline hydrochloride;3-(2-methylthioethyl)-2-imino-6-trifluoromethoxy-benzothiazoline hydrochloride;3-(2-Methylthio ethyl)-2-imino-6-trifluoromethoxy-benzothiazoline HCl;3-(2-methylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
2-imino-3-(2-methylthioethyl)-6-trifluoromethoxy-2-benzothiazoline hydrochloride化学式
CAS
——
化学式
C11H11F3N2OS2*ClH
mdl
——
分子量
344.809
InChiKey
CHWZPNAANHQFMO-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):
    0.04
  • 重原子数:
    20
  • 可旋转键数:
    4
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.36
  • 拓扑面积:
    92.7
  • 氢给体数:
    1
  • 氢受体数:
    8

反应信息

  • 作为反应物:
    描述:
    2-imino-3-(2-methylthioethyl)-6-trifluoromethoxy-2-benzothiazoline hydrochloride炔丙胺对甲苯磺酸 作用下, 以 甲苯 为溶剂, 反应 24.0h, 以10%的产率得到[3-(2-methylsulfanyl-ethyl)-6-trifluoromethoxy-3H-benzothiazol-2-ylidene]-prop-2-ynyl-amine
    参考文献:
    名称:
    Propargyl-trifluoromethoxy-amino-benzothiazole derivatives
    摘要:
    本发明提供具有以下结构的化合物: 其中R1存在或不存在,当存在时为H、C1-C6烷基、C1-C6炔基、—(CH2)yS(CH2)xCH3、C1-C6氨基烷基、C1-C6羟基烷基或—(CH2)nC(═O)(C6H4)(CH2)R2;R2为H或C1-C4烷基;R3为H或C1-C4烷基;R4存在或不存在,当存在时为H、C1-C6烷基、C1-C6炔基、—(CH2)yS(CH2)xCH3、C1-C6氨基烷基、C1-C6羟基烷基或—(CH2)nC(═O)(C6H4)(CH2)R2;其中n为1-6的整数;其中x为0或1-5的整数,y为1-5的整数,使得x+y<6;R1或R4中至少有一个存在;虚线表示氮原子和介入碳原子之间的键;当R1和R4同时存在时,任何化合物都带电,或其任何特定对映体或其任何药用盐,以及通过给予任何化合物的治疗有效量来治疗神经系统疾病或多发性硬化的方法。
    公开号:
    US20040176430A1
  • 作为产物:
    描述:
    2-氯乙基甲基硫醚利鲁唑丁酮 为溶剂, 反应 72.0h, 以54.5%的产率得到2-imino-3-(2-methylthioethyl)-6-trifluoromethoxy-2-benzothiazoline hydrochloride
    参考文献:
    名称:
    1,2,4-Thiadiazino[3,4-b]benzothiazole: A New Cyclic Sulphenimine
    摘要:
    3,4-Dihydro-8-trifluoromethoxy-1,2,4-thiadiazino [3,4-b]benzothiazole (2) was prepared in five steps from 6-trifluoromethoxy-2-benzothiazolamine (riluzole, 1). The key final step consisted of an original N-S bond forming reaction between unsubstituted imine and thiol groups, using chloramine-T as reagent (75% yield).
    DOI:
    10.3987/com-93-6495
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文献信息

  • PROPARGYL-TRIFLUOROMETHOXY-AMINO-BENZOTHIAZOLE DERIVATIVES
    申请人:Teva Pharmaceutical Industries Limited
    公开号:EP1569641A2
    公开(公告)日:2005-09-07
  • US5008280A
    申请人:——
    公开号:US5008280A
    公开(公告)日:1991-04-16
  • [EN] PROPARGYL-TRIFLUOROMETHOXY-AMINO-BENZOTHIAZOLE DERIVATIVES<br/>[FR] DERIVES DE PROPARGYL-TRIFLUOROMETHOXY-AMINO-BENZOTHIAZOLE
    申请人:TEVA PHARMA
    公开号:WO2004047756A2
    公开(公告)日:2004-06-10
    The subject invention provides compounds having the structure (I): wherein R1 is present or absent, and when present is H, C1-C6alkyl, C1-C6 alkynyl, - (CH2)yS (CH2 )xCH3, C1-C6 aminoalkyl, C1-C6 hydroxyalkyl or -(CH2)nC(=0) (C6H4) (CH2)R2; R2 is H or C1-C4 alkyl; R3 is H or C1-C4 alkyl; R4 is present or absent, and when present is H, C1-C6 alkyl, C1-C6 alkynyl, - (CH2) yS (CH2) xCH3 , C1-C6 aminoalkyl, C1-C6 hydroxyalkyl or -(CH2) nC (=O) (C6H4) (CH2) R2; wherein n is an integer from 1-6; wherein x is 0 or an integer from 1-5 and y is an integer from 1-5, such that x+y<6; at least one of R1 or R4 is present; the dashed line represents a bond between one of the nitrogen atoms and the intervening carbon atom; and any compound is charged when both R1 and R4 are present, or any specific enantiomer thereof or any pharmaceutically acceptable salt thereof, and a method for treating a neurologic disorder or multiple sclerosis by administering a therapeutically effective amount any of the compounds..
  • Propargyl-trifluoromethoxy-amino-benzothiazole derivatives
    申请人:——
    公开号:US20040176430A1
    公开(公告)日:2004-09-09
    The subject invention provides compounds having the structure: 1 wherein R 1 is present or absent, and when present is H, C 1 -C 6 alkyl, C 1 -C 6 alkynyl, —(CH 2 ) y S(CH 2 ) x CH 3 , C 1 -C 6 aminoalkyl, C 1 -C 6 hydroxyalkyl or —(CH 2 ) n C(═O)(C 6 H 4 )(CH 2 )R 2 ; R 2 is H or C 1 -C 4 alkyl; R 3 is H or C 1 -C 4 alkyl; R 4 is present or absent, and when present is H, C 1 -C 6 alkyl, C 1 -C 6 alkynyl, —(CH 2 ) y S(CH 2 ) x CH 3 , C 1 -C 6 aminoalkyl, C 1 -C 6 hydroxyalkyl or —(CH 2 ) n C(═O)(C 6 H 4 )(CH 2 )R 2 ; wherein n is an integer from 1-6; wherein x is 0 or an integer from 1-5 and y is an integer from 1-5, such that x+y<6; at least one of R 1 or R 4 is present; the dashed line represents a bond between one of the nitrogen atoms and the intervening carbon atom; and any compound is charged when both R 1 and R 4 are present, or any specific enantiomer thereof or any pharmaceutically acceptable salt thereof, and a method for treating a neurologic disorder or multiple sclerosis by administering a therapeutically effective amount any of the compounds.
    本发明提供具有以下结构的化合物: 其中R1存在或不存在,当存在时为H、C1-C6烷基、C1-C6炔基、—(CH2)yS(CH2)xCH3、C1-C6氨基烷基、C1-C6羟基烷基或—(CH2)nC(═O)(C6H4)(CH2)R2;R2为H或C1-C4烷基;R3为H或C1-C4烷基;R4存在或不存在,当存在时为H、C1-C6烷基、C1-C6炔基、—(CH2)yS(CH2)xCH3、C1-C6氨基烷基、C1-C6羟基烷基或—(CH2)nC(═O)(C6H4)(CH2)R2;其中n为1-6的整数;其中x为0或1-5的整数,y为1-5的整数,使得x+y<6;R1或R4中至少有一个存在;虚线表示氮原子和介入碳原子之间的键;当R1和R4同时存在时,任何化合物都带电,或其任何特定对映体或其任何药用盐,以及通过给予任何化合物的治疗有效量来治疗神经系统疾病或多发性硬化的方法。
  • 1,2,4-Thiadiazino[3,4-b]benzothiazole: A New Cyclic Sulphenimine
    作者:Patrick Jimonet、Fran腔is Audiau、Michel Barreau、Serge Mignani
    DOI:10.3987/com-93-6495
    日期:——
    3,4-Dihydro-8-trifluoromethoxy-1,2,4-thiadiazino [3,4-b]benzothiazole (2) was prepared in five steps from 6-trifluoromethoxy-2-benzothiazolamine (riluzole, 1). The key final step consisted of an original N-S bond forming reaction between unsubstituted imine and thiol groups, using chloramine-T as reagent (75% yield).
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