2-[4-chloranyl-1-oxidanylidene-7-(4-oxidanylidenepentanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate

Systemtic Name: 2-[4-chloranyl-1-oxidanylidene-7-(4-oxidanylidenepentanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: N-[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]-4-oxo-pentanamide CAS Name: carbamimidothioic acid 2-[[4-chloro-7-(1,4-dioxopentylamino)-1-oxo-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[4-chloro-1-oxo-7-(4-oxopentanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: N-[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]-4-keto-valeramide Formula: C17H18ClN3O5S MolecularWeight: 411.85992

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCC(=O)NC1=CC2=C(C=C1)C(=C(OC2=O)OCCSC(=N)N)Cl

Isomeric SMILES

CC(=O)CCC(=O)NC1=CC2=C(C=C1)C(=C(OC2=O)OCCSC(=N)N)Cl

InChI

InChI=1S/C17H18ClN3O5S/c1-9(22)2-5-13(23)21-10-3-4-11-12(8-10)15(24)26-16(14(11)18)25-6-7-27-17(19)20/h3-4,8H,2,5-7H2,1H3,(H3,19,20)(H,21,23)