chempirical

2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester

C13H10N4O2S3CAS 80756-85-0350.43 g/mol

Open in Covalent MOL file
ONOSNSSHNNH
OximeSulfide

Properties

Molecular formula
C13H10N4O2S3
Molar mass
350.43 g/mol
Exact mass
349.9966 Da
Melting point
128–130 °C
logP
2.83Crippen estimate
Polar surface area
91.2 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
4

Identifiers

CAS number
80756-85-0
SMILES
CO/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
InChIKey
COFDRZLHVALCDU-YVLHZVERSA-N
InChI
InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)/b17-10-

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Names and synonyms

8 names
  • 4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)-
  • 4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)-
  • S-(Benzothiazol-2-yl) 2-amino-α-(methoxyimino)thiazole-4-thioacetate
  • S-(Benzothiazol-2-yl) (Z)-(2-aminothiazol-4-yl)(methoxyimino)thioacetate
  • (αZ)-2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester
  • S-Benzothiazol-2-yl 2-(2-aminothiazol-4-yl)-2-(syn-methoxyimino)thioacetate
  • (Z)-2-[Methoxyimino]-2-(2-aminothiazol-4-yl)acetic acid S-2-benzothiazole ester
  • S-1,3-Benzothiazol-2-yl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate

Work with 2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

S-2-Benzothiazolyl (αz)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-978 % similar S-2-Benzothiazolyl (αz)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate143183-03-375 % similar 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-269 % similar S-2-Benzothiazolyl (αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-165 % similar (Αz)-2-amino-α-(methoxyimino)-4-thiazoleacetic acid65872-41-549 % similar Ethyl (αz)-2-amino-α-(methoxyimino)-4-thiazoleacetate64485-88-747 % similar Ceftizoxime68401-81-035 % similar 2-(Methylthio)benzothiazole615-22-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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