methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-(1,3-benzothiazol-2-yl)-2-methylanilino]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-(methylthio)butyric acid methyl ester Formula: C21H23N3O3S2 MolecularWeight: 429.55562

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)NC(CCSC)C(=O)OC

Isomeric SMILES

CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)N[C@@H](CCSC)C(=O)OC

InChI

InChI=1S/C21H23N3O3S2/c1-13-12-14(19-22-16-6-4-5-7-18(16)29-19)8-9-15(13)23-21(26)24-17(10-11-28-3)20(25)27-2/h4-9,12,17H,10-11H2,1-3H3,(H2,23,24,26)/t17-/m0/s1