CAS 246035-38-1

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Also known as: 246035-38-1, Cid 10927678, S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate, Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate, (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate, Ec 700-101-6

Molecular Formula

C₁₅H₁₂N₄O₄S₃

Molecular Weight

408.5 g/mol

InChI Key

OAMJLTUHASKYSM-UNOMPAQXSA-N

1 2D Structure

CAS 246035-38-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate

2.1.2 InChI

InChI=1S/C15H12N4O4S3/c1-22-11(20)6-23-19-12(9-7-24-14(16)17-9)13(21)26-15-18-8-4-2-3-5-10(8)25-15/h2-5,7H,6H2,1H3,(H2,16,17)/b19-12-

2.1.3 InChI Key

OAMJLTUHASKYSM-UNOMPAQXSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 246035-38-1

2. Cid 10927678

3. S-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

4. Methyl 2-[(z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxyacetate

5. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

6. Ec 700-101-6

7. Dtxsid901115180

8. Mfcd08704788

9. Akos015963328

10. Ac-5573

11. As-15775

12. Methyl ((((1z)-1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene)amino)oxy)acetate

13. 035b381

14. A817391

15. J-502638

16. (z)-methyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-yloxy)-2-thioxoethylidene)amino)oxy)acetate

17. (z)-methyl2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)acetate

18. 2-mercaptobenzotriazoyl-(z)-2-(2-aminothiazole-4-yl)-2-(methyoxycarbonyl Methoxyimino)acetate(mica Ester)

19. Methyl 2-[[(z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]acetate

20. Methyl 2-[[1-(2-aminothiazol-4-yl)-2-(1,3-benzothiazol-2-yloxy)-2-thioxo-ethylidene]amino]oxyacetate;s-2-benzothiazolyl (z)-2-(2-aminothiazole-4-yl)-2-methoxy-carbonylmethioacetate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₂N₄O₄S₃
Molecular Weight	408.5 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	408.00206840 g/mol
Monoisotopic Mass	408.00206840 g/mol
Topological Polar Surface Area	199 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	565
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