methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-quinolin-8-ylsulfonyl-amino]ethanoate

Systemtic Name: methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-quinolin-8-ylsulfonyl-amino]ethanoate Openeye Name: methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-(8-quinolylsulfonyl)amino]acetate CAS Name: 2-[[2-[(4-cyanophenyl)methylthio]-1,3-benzothiazol-6-yl]-(8-quinolinylsulfonyl)amino]acetic acid methyl ester IUPAC Name: methyl 2-[[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-quinolin-8-ylsulfonylamino]acetate Traditional Name: 2-[[2-[(4-cyanobenzyl)thio]-1,3-benzothiazol-6-yl]-(8-quinolylsulfonyl)amino]acetic acid methyl ester Formula: C27H20N4O4S3 MolecularWeight: 560.6671

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN(C1=CC2=C(C=C1)N=C(S2)SCC3=CC=C(C=C3)C#N)S(=O)(=O)C4=CC=CC5=C4N=CC=C5

Isomeric SMILES

COC(=O)CN(C1=CC2=C(C=C1)N=C(S2)SCC3=CC=C(C=C3)C#N)S(=O)(=O)C4=CC=CC5=C4N=CC=C5

InChI

InChI=1S/C27H20N4O4S3/c1-35-25(32)16-31(38(33,34)24-6-2-4-20-5-3-13-29-26(20)24)21-11-12-22-23(14-21)37-27(30-22)36-17-19-9-7-18(15-28)8-10-19/h2-14H,16-17H2,1H3