[(2S)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [(2S)-1-(aminocarbonylamino)-3-methyl-1-oxidanylidene-butan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [(1S)-1-allophanoyl-2-methyl-propyl] 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] ester IUPAC Name: [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid [(1S)-1-allophanoyl-2-methyl-propyl] ester Formula: C17H18N4O6S2 MolecularWeight: 438.47802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C(C)C)C(=O)NC(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)O[C@@H](C(C)C)C(=O)NC(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C17H18N4O6S2/c1-8(2)13(14(22)20-16(18)24)27-15(23)10-4-5-12(11(6-10)21(25)26)29-17-19-9(3)7-28-17/h4-8,13H,1-3H3,(H3,18,20,22,24)/t13-/m0/s1