(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(isopentylamino)thiazole-4-carboxylate CAS Name: 2-(3-methylbutylamino)-4-thiazolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate Traditional Name: 2-(isoamylamino)thiazole-4-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C18H21N3O6S MolecularWeight: 407.44084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC1=NC(=CS1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC(C)CCNC1=NC(=CS1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C18H21N3O6S/c1-11(2)3-4-19-18-20-15(9-28-18)17(22)26-8-13-6-14(21(23)24)5-12-7-25-10-27-16(12)13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,19,20)