methyl 2-[1-[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-5H-1,5-benzodiazepin-4-yl]ethanoate

Systemtic Name: methyl 2-[1-[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-5H-1,5-benzodiazepin-4-yl]ethanoate Openeye Name: methyl 2-[1-[2-(3-methylsulfanylanilino)-2-oxo-ethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate CAS Name: 2-[1-[2-[3-(methylthio)anilino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetic acid methyl ester IUPAC Name: methyl 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate Traditional Name: 2-[2-keto-1-[2-keto-2-[3-(methylthio)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC(=O)N(C2=CC=CC=C2N1)CC(=O)NC3=CC(=CC=C3)SC

Isomeric SMILES

COC(=O)CC1=CC(=O)N(C2=CC=CC=C2N1)CC(=O)NC3=CC(=CC=C3)SC

InChI

InChI=1S/C21H21N3O4S/c1-28-21(27)12-15-11-20(26)24(18-9-4-3-8-17(18)22-15)13-19(25)23-14-6-5-7-16(10-14)29-2/h3-11,22H,12-13H2,1-2H3,(H,23,25)