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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

CAS 246035-38-1
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 Weight 408.5 g/mol
Molecular Formula C15H12N4O4S3
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass408.00206840 g/mol
Monoisotopic Mass408.00206840 g/mol
Topological Polar Surface Area199 Ų
Heavy Atom Count26
Formal Charge0
Complexity565
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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