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

Systemtic Name: methyl 2-[6-butyl-2-(3-methylsulfonylphenyl)carbonylimino-1,3-benzothiazol-3-yl]ethanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C22H24N2O5S2 MolecularWeight: 460.56636

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C22H24N2O5S2/c1-4-5-7-15-10-11-18-19(12-15)30-22(24(18)14-20(25)29-2)23-21(26)16-8-6-9-17(13-16)31(3,27)28/h6,8-13H,4-5,7,14H2,1-3H3