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

Systemtic Name: 2-[4-chloranyl-1-oxidanylidene-7-(3-phenylpropanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: N-[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-phenyl-propanamide CAS Name: carbamimidothioic acid 2-[[4-chloro-1-oxo-7-[(1-oxo-3-phenylpropyl)amino]-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[4-chloro-1-oxo-7-(3-phenylpropanoylamino)isochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: N-[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]-3-phenyl-propionamide Formula: C21H20ClN3O4S MolecularWeight: 445.9192

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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