[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C18H21N3O5S2 MolecularWeight: 423.50644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OCC(=O)NCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O5S2/c1-11(2)6-7-19-16(22)9-26-17(23)13-4-5-15(14(8-13)21(24)25)28-18-20-12(3)10-27-18/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,22)