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

Systemtic Name: 2-[4-chloranyl-1-oxidanylidene-7-(2-phenylethanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: N-[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]-2-phenyl-acetamide CAS Name: carbamimidothioic acid 2-[[4-chloro-1-oxo-7-[(1-oxo-2-phenylethyl)amino]-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[4-chloro-1-oxo-7-[(2-phenylacetyl)amino]isochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: N-[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]-2-phenyl-acetamide Formula: C20H18ClN3O4S MolecularWeight: 431.89262

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCSC(=N)N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCSC(=N)N)Cl

InChI

InChI=1S/C20H18ClN3O4S/c21-17-14-7-6-13(24-16(25)10-12-4-2-1-3-5-12)11-15(14)18(26)28-19(17)27-8-9-29-20(22)23/h1-7,11H,8-10H2,(H3,22,23)(H,24,25)