2-[3-(1,3-benzothiazol-2-ylmethyl)-6-nitro-4-oxidanylidene-phthalazin-1-yl]ethanoic acid

Systemtic Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-6-nitro-4-oxidanylidene-phthalazin-1-yl]ethanoic acid Openeye Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-6-nitro-4-oxo-phthalazin-1-yl]acetic acid CAS Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-6-nitro-4-oxo-1-phthalazinyl]acetic acid IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-6-nitro-4-oxophthalazin-1-yl]acetic acid Traditional Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-keto-6-nitro-phthalazin-1-yl]acetic acid Formula: C18H12N4O5S MolecularWeight: 396.37668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CN3C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(=N3)CC(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CN3C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(=N3)CC(=O)O

InChI

InChI=1S/C18H12N4O5S/c23-17(24)8-14-11-6-5-10(22(26)27)7-12(11)18(25)21(20-14)9-16-19-13-3-1-2-4-15(13)28-16/h1-7H,8-9H2,(H,23,24)