methyl 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoate

Systemtic Name: methyl 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoate Openeye Name: methyl 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoate CAS Name: 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoate Traditional Name: 4-[[6-acetamido-2-butylimino-5-(3,5,5-trimethylhexyl)-1,3-benzothiazol-3-yl]methyl]benzoic acid methyl ester Formula: C31H43N3O3S MolecularWeight: 537.75642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN=C1N(C2=C(S1)C=C(C(=C2)CCC(C)CC(C)(C)C)NC(=O)C)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCCCN=C1N(C2=C(S1)C=C(C(=C2)CCC(C)CC(C)(C)C)NC(=O)C)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C31H43N3O3S/c1-8-9-16-32-30-34(20-23-11-14-24(15-12-23)29(36)37-7)27-17-25(13-10-21(2)19-31(4,5)6)26(33-22(3)35)18-28(27)38-30/h11-12,14-15,17-18,21H,8-10,13,16,19-20H2,1-7H3,(H,33,35)