6-nitro-4-[2-oxidanylidene-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one

Systemtic Name: 6-nitro-4-[2-oxidanylidene-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one Openeye Name: 6-nitro-4-[2-oxo-2-[4-(3-thienylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one CAS Name: 6-nitro-4-[2-oxo-2-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]ethyl]-1,4-benzoxazin-3-one IUPAC Name: 6-nitro-4-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethyl]-1,4-benzoxazin-3-one Traditional Name: 4-[2-keto-2-[4-(3-thenyl)piperazin-4-ium-1-yl]ethyl]-6-nitro-1,4-benzoxazin-3-one Formula: C19H21N4O5S+ MolecularWeight: 417.45884

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)CN3C(=O)COC4=C3C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)CN3C(=O)COC4=C3C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H20N4O5S/c24-18(21-6-4-20(5-7-21)10-14-3-8-29-13-14)11-22-16-9-15(23(26)27)1-2-17(16)28-12-19(22)25/h1-3,8-9,13H,4-7,10-12H2/p+1