ethyl 3-[[2-[(4-cyanophenyl)sulfanylmethyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoate

Systemtic Name: ethyl 3-[[2-[(4-cyanophenyl)sulfanylmethyl]-1,3-benzothiazol-5-yl]carbonyl-phenyl-amino]propanoate Openeye Name: ethyl 3-(N-[2-[(4-cyanophenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate CAS Name: 3-(N-[[2-[[(4-cyanophenyl)thio]methyl]-1,3-benzothiazol-5-yl]-oxomethyl]anilino)propanoic acid ethyl ester IUPAC Name: ethyl 3-(N-[2-[(4-cyanophenyl)sulfanylmethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoate Traditional Name: 3-(N-[2-[[(4-cyanophenyl)thio]methyl]-1,3-benzothiazole-5-carbonyl]anilino)propionic acid ethyl ester Formula: C27H23N3O3S2 MolecularWeight: 501.61982

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)SC(=N3)CSC4=CC=C(C=C4)C#N

Isomeric SMILES

CCOC(=O)CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(C=C2)SC(=N3)CSC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H23N3O3S2/c1-2-33-26(31)14-15-30(21-6-4-3-5-7-21)27(32)20-10-13-24-23(16-20)29-25(35-24)18-34-22-11-8-19(17-28)9-12-22/h3-13,16H,2,14-15,18H2,1H3