methyl 2-[6-acetamido-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: methyl 2-[6-acetamido-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[6-acetamido-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[6-acetamido-2-[1-oxo-3-(phenylthio)propyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[6-acetamido-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[6-acetamido-2-[3-(phenylthio)propanoylimino]-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C21H21N3O4S2 MolecularWeight: 443.53914

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)N(C(=NC(=O)CCSC3=CC=CC=C3)S2)CC(=O)OC

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)N(C(=NC(=O)CCSC3=CC=CC=C3)S2)CC(=O)OC

InChI

InChI=1S/C21H21N3O4S2/c1-14(25)22-15-8-9-17-18(12-15)30-21(24(17)13-20(27)28-2)23-19(26)10-11-29-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)