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

Systemtic Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[4-(1,3-benzothiazol-2-yl)-2-methylanilino]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-(methylthio)butyric acid Formula: C20H21N3O3S2 MolecularWeight: 415.52904

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S2/c1-12-11-13(18-21-15-5-3-4-6-17(15)28-18)7-8-14(12)22-20(26)23-16(19(24)25)9-10-27-2/h3-8,11,16H,9-10H2,1-2H3,(H,24,25)(H2,22,23,26)