(phenylmethyl) 3-[(2S)-2-azanyl-3-oxidanylidene-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxy-benzoate

Systemtic Name: (phenylmethyl) 3-[(2S)-2-azanyl-3-oxidanylidene-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxy-benzoate Openeye Name: benzyl 3-[(2S)-2-amino-3-oxo-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxy-benzoate CAS Name: 3-[(2S)-2-amino-3-oxo-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxybenzoic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[(2S)-2-amino-3-oxo-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxybenzoate Traditional Name: 3-[(2S)-2-amino-3-keto-3-(1,2,4-thiadiazol-3-ylamino)propyl]-5-methoxy-benzoic acid benzyl ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)CC(C(=O)NC2=NSC=N2)N)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

COC1=CC(=CC(=C1)C[C@@H](C(=O)NC2=NSC=N2)N)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C20H20N4O4S/c1-27-16-8-14(9-17(21)18(25)23-20-22-12-29-24-20)7-15(10-16)19(26)28-11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11,21H2,1H3,(H,23,24,25)/t17-/m0/s1