[2-[(5-bromanyl-1,3-thiazol-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[(5-bromanyl-1,3-thiazol-2-yl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(5-bromothiazol-2-yl)amino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[(5-bromo-2-thiazolyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[(5-bromothiazol-2-yl)amino]-2-keto-ethyl] ester Formula: C18H19BrN4O5S MolecularWeight: 483.33626

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC=C(S3)Br)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=NC=C(S3)Br)[N+](=O)[O-]

InChI

InChI=1S/C18H19BrN4O5S/c19-15-10-20-18(29-15)21-16(24)11-28-17(25)12-5-6-13(14(9-12)23(26)27)22-7-3-1-2-4-8-22/h5-6,9-10H,1-4,7-8,11H2,(H,20,21,24)