Beijing Zhongshuo Pharmaceutical

CAS 368421-58-3

Chemistry, 7 End Use API, 19 Related Intermediates

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Also known as: 368421-58-3, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)thiobutyramide, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide, 1286729-96-1, Mfcd28404611, Schembl1660790

Molecular Formula

C₁₃H₁₄F₂N₄OS

Molecular Weight

312.34 g/mol

InChI Key

UWVOPVUWKIHGRF-ISVAXAHUSA-N

1 2D Structure

CAS 368421-58-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

2.1.2 InChI

InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1

2.1.3 InChI Key

UWVOPVUWKIHGRF-ISVAXAHUSA-N

2.1.4 Canonical SMILES

CC(C(=S)N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.1.5 Isomeric SMILES

C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 368421-58-3

2. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)thiobutyramide

3. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

4. 1286729-96-1

5. Mfcd28404611

6. Schembl1660790

7. Dtxsid301127991

8. Amy30640

9. Cs-m3468

10. Zinc79106234

11. Akos027327319

12. Ac-31069

13. Ds-11355

14. D78288

15. A854830

16. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-ylthiobutyramide

17. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-ylthiobutyrarnide

18. (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanethioamide

19. Rel-(

20. Ar,

21. Ar)-

22. A-(2,5-difluorophenyl)-

23. A-hydroxy-

24. A-methyl-1h-1,2,4-triazole-1-butanethioamide

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₂N₄OS
Molecular Weight	312.34 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	312.08563858 g/mol
Monoisotopic Mass	312.08563858 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

483340-19-8

End Use API

Isavuconazonium Sulfate

About the Company

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001....

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001. It came from a subsidiary company of China National Pharmaceutical Industry Company affiliated to China National Pharmaceutical Group (CNPIC). BJ Zhongshuo runs a medicine R&D centre in Beijing Economic-Technological Development Area with over 20 experienced specialists and a batch of advanced equipment for experiment and detection. The centre deals with the R&D for innovated drugs and Generic drugs as well as the optimization and improvement on exiting products. The R&D centre is now able to deal with 10-15 new products per year.

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