methyl 2-[6-butyl-2-[4-(phenylmethyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: methyl 2-[6-butyl-2-[4-(phenylmethyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 2-[2-(4-benzylsulfonylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[6-butyl-2-[1-oxo-4-(phenylmethyl)sulfonylbutyl]imino-1,3-benzothiazol-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[2-(4-benzylsulfonylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[2-(4-benzylsulfonylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetic acid methyl ester Formula: C25H30N2O5S2 MolecularWeight: 502.6461

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N(C(=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3)S2)CC(=O)OC

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N(C(=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3)S2)CC(=O)OC

InChI

InChI=1S/C25H30N2O5S2/c1-3-4-9-19-13-14-21-22(16-19)33-25(27(21)17-24(29)32-2)26-23(28)12-8-15-34(30,31)18-20-10-6-5-7-11-20/h5-7,10-11,13-14,16H,3-4,8-9,12,15,17-18H2,1-2H3