CAS 89604-91-1

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Also known as: 89604-91-1, S-(1,3-benzothiazol-2-yl) (2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoethanethioate, S-2-benzothiazolyl (z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino thioacetate, Schembl2453598, Dtxsid001131707, Ac-104

Molecular Formula

C₁₂H₉N₅O₂S₃

Molecular Weight

351.4 g/mol

InChI Key

XJESSAAEFWMELV-PXNMLYILSA-N

1 2D Structure

CAS 89604-91-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoethanethioate

2.1.2 InChI

InChI=1S/C12H9N5O2S3/c1-19-16-8(9-15-11(13)22-17-9)10(18)21-12-14-6-4-2-3-5-7(6)20-12/h2-5H,1H3,(H2,13,15,17)/b16-8-

2.1.3 InChI Key

XJESSAAEFWMELV-PXNMLYILSA-N

2.1.4 Canonical SMILES

CON=C(C1=NSC(=N1)N)C(=O)SC2=NC3=CC=CC=C3S2

2.1.5 Isomeric SMILES

CO/N=C(/C1=NSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 89604-91-1

2. S-(1,3-benzothiazol-2-yl) (2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoethanethioate

3. S-2-benzothiazolyl (z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino Thioacetate

4. Schembl2453598

5. Dtxsid001131707

6. Ac-104

7. Akos015963307

8. Ec 453-580-6

9. 604s911

10. J-502667

11. 4-thiazoleethanethioicacid,a-[(acetyloxy)imino]-2-amino-,s-2-benzothiazolyl Ester,(az)-

12. S-2-benzothiazolyl (alphaz)-5-amino-alpha-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate

13. S-benzothiazol-2-yl (z)-(5-amino-1,2,4-thiadiazol-3-yl)- Methoxyiminothioacetate

14. (z)-s-benzo[d]thiazol-2-yl 2-(5-amino-1,2,4-thia-diazol-3-yl)-2-(methoxyimino)ethanethioate

15. (z)-s-benzo[d]thiazol-2-yl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)ethanethioate

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₉N₅O₂S₃
Molecular Weight	351.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	350.99183807 g/mol
Monoisotopic Mass	350.99183807 g/mol
Topological Polar Surface Area	185 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	453
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1