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

Systemtic Name: 3-[4-chloranyl-1-oxidanylidene-7-(2-phenylethanoylamino)isochromen-3-yl]oxypropyl carbamimidothioate Openeye Name: N-[3-(3-carbamimidoylsulfanylpropoxy)-4-chloro-1-oxo-isochromen-7-yl]-2-phenyl-acetamide CAS Name: carbamimidothioic acid 3-[[4-chloro-1-oxo-7-[(1-oxo-2-phenylethyl)amino]-2-benzopyran-3-yl]oxy]propyl ester IUPAC Name: 3-[4-chloro-1-oxo-7-[(2-phenylacetyl)amino]isochromen-3-yl]oxypropyl carbamimidothioate Traditional Name: N-[3-[3-(amidinothio)propoxy]-4-chloro-1-keto-isochromen-7-yl]-2-phenyl-acetamide Formula: C21H20ClN3O4S MolecularWeight: 445.9192

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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)OCCCSC(=N)N)Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN3O4S/c22-18-15-8-7-14(25-17(26)11-13-5-2-1-3-6-13)12-16(15)19(27)29-20(18)28-9-4-10-30-21(23)24/h1-3,5-8,12H,4,9-11H2,(H3,23,24)(H,25,26)