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    CAS 115065-79-7

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    CAS 115065-79-7
    Also known as: 115065-79-7, (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid, 102199-36-0, 2-pentenedioic acid, 2-[2-[[(phenylmethoxy)carbonyl]-, Ceftibuten sidechain", (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic acid
    Molecular Formula
    C21H22N2O6S
    Molecular Weight
    430.5  g/mol
    InChI Key
    QSJNRPJXKFDFPH-LZYBPNLTSA-N
    1 2D Structure

    CAS 115065-79-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
    2.1.2 InChI
    InChI=1S/C21H22N2O6S/c1-14(2)10-11-28-18(24)9-8-16(19(25)26)17-13-30-20(22-17)23-21(27)29-12-15-6-4-3-5-7-15/h3-8,10,13H,9,11-12H2,1-2H3,(H,25,26)(H,22,23,27)/b16-8+
    2.1.3 InChI Key
    QSJNRPJXKFDFPH-LZYBPNLTSA-N
    2.1.4 Canonical SMILES
    CC(=CCOC(=O)CC=C(C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)C(=O)O)C
    2.1.5 Isomeric SMILES
    CC(=CCOC(=O)C/C=C(\C1=CSC(=N1)NC(=O)OCC2=CC=CC=C2)/C(=O)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 115065-79-7

    2. (e)-5-(3-methylbut-2-enoxy)-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic Acid

    3. 102199-36-0

    4. 2-pentenedioic Acid, 2-[2-[[(phenylmethoxy)carbonyl]-

    5. Ceftibuten Sidechain"

    6. (e,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

    7. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl) Ester

    8. Mfcd09750993

    9. Zinc21297472

    10. Akos015895857

    11. Ds-18566

    12. 657e195

    13. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoic Acid

    14. (e)-2-(2-(((benzyloxy)carbonyl)amino)thiazol-4-yl)-5-((3-methylbut-2-en-1-yl)oxy)-5-oxopent-2-enoicacid

    15. 2-[2-[[(benzyloxy)carbonyl]amino]-4-thiazolyl]-5-[(3-methyl-2-butenyl)oxy]-5-oxo-2-pentenoic Acid

    16. 2-[2-[[(phenylmethoxy)carbonyl]amino]-4-thiazolyl]-2-pentenedioic Acid 5-(3-methyl-2-butenyl)ester

    17. Ez,z)-2-(2-benzyloxycarbonylamino-4-thiazol)-4-(3-methyl-2-butenyloxycarbonyl)-2-butenoic Acid

    2.3 Create Date
    2008-06-26
    3 Chemical and Physical Properties
    Molecular Weight 430.5 g/mol
    Molecular Formula C21H22N2O6S
    XLogP33.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count11
    Exact Mass430.11985760 g/mol
    Monoisotopic Mass430.11985760 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity668
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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      Hubei Ling Sheng Pharmaceutical Co., Ltd. was established in December 29, 2010, the company is located in...
      Hubei Ling Sheng Pharmaceutical Co., Ltd. was established in December 29, 2010, the company is located in Xiangyang City, Hubei Province Xiangcheng Economic Development Zone, is a key intermediate cephalosporin antibiotics, APIs, DDP-4 hypoglycemic agents , Development, production and sales of specialized pharmaceutical companies. In 2016 the company obtained the national high-tech enterprise certification. Company under the Hubei Ling Sheng Pharmaceutical Co., Ltd. Wuhan Branch. The company has the core technology, is currently the industry's major oral cephalosporin antibiotics API production base.
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        Hubei Ling Sheng Pharmaceutical Co., Ltd. was established in December 29, 2010, the company is located in...
        Hubei Ling Sheng Pharmaceutical Co., Ltd. was established in December 29, 2010, the company is located in Xiangyang City, Hubei Province Xiangcheng Economic Development Zone, is a key intermediate cephalosporin antibiotics, APIs, DDP-4 hypoglycemic agents , Development, production and sales of specialized pharmaceutical companies. In 2016 the company obtained the national high-tech enterprise certification. Company under the Hubei Ling Sheng Pharmaceutical Co., Ltd. Wuhan Branch. The company has the core technology, is currently the industry's major oral cephalosporin antibiotics API production base.
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        Zhejiang Apeloa Medical Technology Co., Ltd.(Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd.) is a medic...
        Zhejiang Apeloa Medical Technology Co., Ltd.(Zhejiang Apeloa Jiayuan Pharmaceutical Co., Ltd.) is a medicinal industry enterprise integrating R&D, manufacturing，marketing and contract manufacture of Intermediates, API and Amino acid. She owns the GMP workshops and USA FDA site inspected the API division at May, 2007, intermediates division at Jan., 2009.R&D center is a State Certificate Enterprise and Postdoctoral Workstation. She has acquired USA FDA and SFDA approval and got GMP and certificates.
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