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

Systemtic Name: 2-[4-chloranyl-1-oxidanylidene-7-[[(1R)-1-phenylethyl]carbamoylamino]isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: 1-[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-[(1R)-1-phenylethyl]urea CAS Name: carbamimidothioic acid 2-[[4-chloro-1-oxo-7-[[oxo-[[(1R)-1-phenylethyl]amino]methyl]amino]-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[4-chloro-1-oxo-7-[[(1R)-1-phenylethyl]carbamoylamino]isochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: 1-[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]-3-[(1R)-1-phenylethyl]urea Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=O)NC2=CC3=C(C=C2)C(=C(OC3=O)OCCSC(=N)N)Cl

InChI

InChI=1S/C21H21ClN4O4S/c1-12(13-5-3-2-4-6-13)25-21(28)26-14-7-8-15-16(11-14)18(27)30-19(17(15)22)29-9-10-31-20(23)24/h2-8,11-12H,9-10H2,1H3,(H3,23,24)(H2,25,26,28)/t12-/m1/s1