(2-methyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-methyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-methylthiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-methyl-4-thiazolyl)methyl ester IUPAC Name: (2-methyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-methylthiazol-4-yl)methyl ester Formula: C18H21N3O4S MolecularWeight: 375.44204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CS1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=CS1)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O4S/c1-13-19-15(12-26-13)11-25-18(22)14-6-7-16(17(10-14)21(23)24)20-8-4-2-3-5-9-20/h6-7,10,12H,2-5,8-9,11H2,1H3