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

Systemtic Name: 2-[7-[2-(2-azanylpropanoylamino)propanoylamino]-4-chloranyl-1-oxidanylidene-isochromen-3-yl]oxyethyl carbamimidothioate Openeye Name: 2-amino-N-[2-[[3-(2-carbamimidoylsulfanylethoxy)-4-chloro-1-oxo-isochromen-7-yl]amino]-1-methyl-2-oxo-ethyl]propanamide CAS Name: carbamimidothioic acid 2-[[7-[[2-[(2-amino-1-oxopropyl)amino]-1-oxopropyl]amino]-4-chloro-1-oxo-2-benzopyran-3-yl]oxy]ethyl ester IUPAC Name: 2-[7-[2-(2-aminopropanoylamino)propanoylamino]-4-chloro-1-oxoisochromen-3-yl]oxyethyl carbamimidothioate Traditional Name: N-[2-[[3-[2-(amidinothio)ethoxy]-4-chloro-1-keto-isochromen-7-yl]amino]-2-keto-1-methyl-ethyl]-2-amino-propionamide Formula: C18H22ClN5O5S MolecularWeight: 455.91578

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(C)C(=O)NC1=CC2=C(C=C1)C(=C(OC2=O)OCCSC(=N)N)Cl)N

Isomeric SMILES

CC(C(=O)NC(C)C(=O)NC1=CC2=C(C=C1)C(=C(OC2=O)OCCSC(=N)N)Cl)N

InChI

InChI=1S/C18H22ClN5O5S/c1-8(20)14(25)23-9(2)15(26)24-10-3-4-11-12(7-10)16(27)29-17(13(11)19)28-5-6-30-18(21)22/h3-4,7-9H,5-6,20H2,1-2H3,(H3,21,22)(H,23,25)(H,24,26)