ethyl 2-[6-butyl-2-(3-methylsulfonylphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[6-butyl-2-(3-methylsulfonylphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate Openeye Name: ethyl 2-[6-butyl-2-(3-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate CAS Name: 2-[6-butyl-2-[(3-methylsulfonylphenyl)-oxomethyl]imino-1,3-benzothiazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[6-butyl-2-(3-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate Traditional Name: 2-[6-butyl-2-(3-mesylbenzoyl)imino-1,3-benzothiazol-3-yl]acetic acid ethyl ester Formula: C23H26N2O5S2 MolecularWeight: 474.59294

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC2=C(C=C1)N(C(=NC(=O)C3=CC(=CC=C3)S(=O)(=O)C)S2)CC(=O)OCC

Isomeric SMILES

CCCCC1=CC2=C(C=C1)N(C(=NC(=O)C3=CC(=CC=C3)S(=O)(=O)C)S2)CC(=O)OCC

InChI

InChI=1S/C23H26N2O5S2/c1-4-6-8-16-11-12-19-20(13-16)31-23(25(19)15-21(26)30-5-2)24-22(27)17-9-7-10-18(14-17)32(3,28)29/h7,9-14H,4-6,8,15H2,1-3H3