methyl 1-oxidanylidene-2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]isoquinoline-4-carboxylate

Systemtic Name: methyl 1-oxidanylidene-2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]isoquinoline-4-carboxylate Openeye Name: methyl 1-oxo-2-[3-(2-thioxo-1,3-benzoxazol-3-yl)propanoylamino]isoquinoline-4-carboxylate CAS Name: 1-oxo-2-[[1-oxo-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propyl]amino]-4-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 1-oxo-2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]isoquinoline-4-carboxylate Traditional Name: 1-keto-2-[3-(2-thioxo-1,3-benzoxazol-3-yl)propanoylamino]isoquinoline-4-carboxylic acid methyl ester Formula: C21H17N3O5S MolecularWeight: 423.44178

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC(=O)CCN3C4=CC=CC=C4OC3=S

Isomeric SMILES

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC(=O)CCN3C4=CC=CC=C4OC3=S

InChI

InChI=1S/C21H17N3O5S/c1-28-20(27)15-12-24(19(26)14-7-3-2-6-13(14)15)22-18(25)10-11-23-16-8-4-5-9-17(16)29-21(23)30/h2-9,12H,10-11H2,1H3,(H,22,25)