methyl (2S)-4-methylsulfanyl-2-[(2-pyrrol-1-yl-1,3-benzothiazol-6-yl)carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[(2-pyrrol-1-yl-1,3-benzothiazol-6-yl)carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[2-(1-pyrrolyl)-1,3-benzothiazol-6-yl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)amino]butyric acid methyl ester Formula: C18H19N3O3S2 MolecularWeight: 389.49176

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC2=C(C=C1)N=C(S2)N3C=CC=C3

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC2=C(C=C1)N=C(S2)N3C=CC=C3

InChI

InChI=1S/C18H19N3O3S2/c1-24-17(23)14(7-10-25-2)19-16(22)12-5-6-13-15(11-12)26-18(20-13)21-8-3-4-9-21/h3-6,8-9,11,14H,7,10H2,1-2H3,(H,19,22)/t14-/m0/s1