chempirical

S-2-Benzothiazolyl (αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate

C12H9N5O2S3CAS 89604-91-1351.42 g/mol

Open in Covalent MOL file
ONOSNSNHNSNH
OximeSulfide

Properties

Molecular formula
C12H9N5O2S3
Molar mass
351.42 g/mol
Exact mass
350.9918 Da
Melting point
164–165 °C
logP
2.23Crippen estimate
Polar surface area
104.1 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
4

Identifiers

CAS number
89604-91-1
SMILES
CO/N=C(C(=O)Sc1nc2ccccc2s1)c1nc(=N)s[nH]1
InChIKey
XJESSAAEFWMELV-PXNMLYILSA-N
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-

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 1,2,4-Thiadiazole-3-ethanethioic acid, 5-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)-
  • 1,2,4-Thiadiazole-3-ethanethioic acid, 5-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (Z)-

Work with S-2-Benzothiazolyl (αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-ethanethioate

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 ester80756-85-065 % similar (Αz)-5-amino-α-(methoxyimino)-1,2,4-thiadiazole-3-acetic acid72217-12-051 % similar S-2-Benzothiazolyl (αz)-α-[(acetyloxy)imino]-2-amino-4-thiazoleethanethioate104797-47-951 % similar S-2-Benzothiazolyl (αz)-2-amino-α-[(triphenylmethoxy)imino]-4-thiazoleethanethioate143183-03-349 % similar 1,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate89604-92-246 % similar (Αz)-5-amino-α-(ethoxyimino)-1,2,4-thiadiazole-3-acetic acid75028-24-937 % similar 2-(Methylthio)benzothiazole615-22-535 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-435 % similar

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

Elsewhere

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