methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoylamino]-3-(3,4-dimethoxyphenyl)propanoate

Systemtic Name: methyl 3-[2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoylamino]-3-(3,4-dimethoxyphenyl)propanoate Openeye Name: methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate CAS Name: 3-[[2-(1,3-benzothiazol-2-ylmethylthio)-1-oxoethyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid methyl ester IUPAC Name: methyl 3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate Traditional Name: 3-[[2-(1,3-benzothiazol-2-ylmethylthio)acetyl]amino]-3-(3,4-dimethoxyphenyl)propionic acid methyl ester Formula: C22H24N2O5S2 MolecularWeight: 460.56636

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(CC(=O)OC)NC(=O)CSCC2=NC3=CC=CC=C3S2)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(CC(=O)OC)NC(=O)CSCC2=NC3=CC=CC=C3S2)OC

InChI

InChI=1S/C22H24N2O5S2/c1-27-17-9-8-14(10-18(17)28-2)16(11-22(26)29-3)23-20(25)12-30-13-21-24-15-6-4-5-7-19(15)31-21/h4-10,16H,11-13H2,1-3H3,(H,23,25)