[2-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-5-ylamino)-2-oxidanylidene-ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate

Systemtic Name: [2-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-5-ylamino)-2-oxidanylidene-ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate Openeye Name: [2-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-5-ylamino)-2-oxo-ethyl] 3-ethoxy-4-isobutoxy-benzoate CAS Name: 3-ethoxy-4-(2-methylpropoxy)benzoic acid [2-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-5-ylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate Traditional Name: 3-ethoxy-4-isobutoxy-benzoic acid [2-keto-2-(piazthiol-4-ylamino)ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(=O)OCC(=O)NC2=CC=CC3=C2N=S=N3)OCC(C)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(=O)OCC(=O)NC2=CC=CC3=C2N=S=N3)OCC(C)C

InChI

InChI=1S/C21H23N3O5S/c1-4-27-18-10-14(8-9-17(18)28-11-13(2)3)21(26)29-12-19(25)22-15-6-5-7-16-20(15)24-30-23-16/h5-10,13H,4,11-12H2,1-3H3,(H,22,25)