2-[7-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-chloranyl-1-oxidanylidene-isochromen-3-yl]oxyethyl carbamimidothioate

Systemtic Name: 2-[7-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-chloranyl-1-oxidanylidene-isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: (2S)-2-amino-N-[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]-3-phenyl-propanamide CAS Name: carbamimidothioic acid 2-[[7-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-chloro-1-oxo-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-chloro-1-oxoisochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: (2S)-N-[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]-2-amino-3-phenyl-propionamide Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21ClN4O4S/c22-17-14-7-6-13(26-18(27)16(23)10-12-4-2-1-3-5-12)11-15(14)19(28)30-20(17)29-8-9-31-21(24)25/h1-7,11,16H,8-10,23H2,(H3,24,25)(H,26,27)/t16-/m0/s1