chempirical

S-2-Benzothiazolyl (αz)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate

C14H10N4O3S3CAS 104797-47-9378.44 g/mol

Open in Covalent MOL file
OONOSNSSNHHN
OximeSulfide

Properties

Molecular formula
C14H10N4O3S3
Molar mass
378.44 g/mol
Exact mass
377.9915 Da
Melting point
143–145 °C
logP
2.75Crippen estimate
Polar surface area
108.3 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
4

Identifiers

CAS number
104797-47-9
SMILES
CC(=O)O/N=C(C(=O)Sc1nc2ccccc2s1)c1csc(=N)[nH]1
InChIKey
YFYDYMYITUSDEE-WQRHYEAKSA-N
InChI
InChI=1S/C14H10N4O3S3/c1-7(19)21-18-11(9-6-22-13(15)16-9)12(20)24-14-17-8-4-2-3-5-10(8)23-14/h2-6H,1H3,(H2,15,16)/b18-11-

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Names and synonyms

3 names
  • 4-Thiazoleethanethioic acid, α-[(acetyloxy)imino]-2-amino-, S-2-benzothiazolyl ester, (αZ)-
  • 4-Thiazoleethanethioic acid, α-[(acetyloxy)imino]-2-amino-, S-2-benzothiazolyl ester, (Z)-
  • 2-Mercaptobenzothiazolyl (Z)-2-(2-amino-4-thiazolyl)-2-acetyloxyiminoacetate

Work with S-2-Benzothiazolyl (αz)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate

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

2-Amino-α-(methoxyimino)-4-thiazoleethanethioic acid S-2-benzothiazolyl ester80756-85-078 % 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-methylpropanoate89604-92-266 % similar S-2-Benzothiazolyl (αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate89604-91-151 % similar (Αz)-2-amino-α-(methoxyimino)-4-thiazoleacetic acid65872-41-536 % similar 2-(Methylthio)benzothiazole615-22-536 % similar Ethyl (αz)-2-amino-α-(methoxyimino)-4-thiazoleacetate64485-88-734 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-433 % similar

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

Elsewhere

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