methyl 3-[[2-[bis(azanyl)methylideneamino]-2,3-dimethoxy-3-oxidanylidene-propanoyl]amino]-5-phenylsulfanyl-benzoate

Systemtic Name: methyl 3-[[2-[bis(azanyl)methylideneamino]-2,3-dimethoxy-3-oxidanylidene-propanoyl]amino]-5-phenylsulfanyl-benzoate Openeye Name: methyl 3-[(2-guanidino-2,3-dimethoxy-3-oxo-propanoyl)amino]-5-phenylsulfanyl-benzoate CAS Name: 3-[[2-(diaminomethylideneamino)-2,3-dimethoxy-1,3-dioxopropyl]amino]-5-(phenylthio)benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(diaminomethylideneamino)-2,3-dimethoxy-3-oxopropanoyl]amino]-5-phenylsulfanylbenzoate Traditional Name: 3-[(2-guanidino-3-keto-2,3-dimethoxy-propanoyl)amino]-5-(phenylthio)benzoic acid methyl ester Formula: C20H22N4O6S MolecularWeight: 446.47688

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)SC2=CC=CC=C2)NC(=O)C(C(=O)OC)(N=C(N)N)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)SC2=CC=CC=C2)NC(=O)C(C(=O)OC)(N=C(N)N)OC

InChI

InChI=1S/C20H22N4O6S/c1-28-16(25)12-9-13(11-15(10-12)31-14-7-5-4-6-8-14)23-17(26)20(30-3,18(27)29-2)24-19(21)22/h4-11H,1-3H3,(H,23,26)(H4,21,22,24)