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

Systemtic Name: 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-4-oxidanylidene-phthalazin-1-yl]ethanoic acid Openeye Name: 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-4-oxo-phthalazin-1-yl]acetic acid CAS Name: 2-[3-(2-benzo[e][1,3]benzothiazolylmethyl)-4-oxo-1-phthalazinyl]acetic acid IUPAC Name: 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid Traditional Name: 2-[3-(benzo[e][1,3]benzothiazol-2-ylmethyl)-4-keto-phthalazin-1-yl]acetic acid Formula: C22H15N3O3S MolecularWeight: 401.4378

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC3=C2N=C(S3)CN4C(=O)C5=CC=CC=C5C(=N4)CC(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CC3=C2N=C(S3)CN4C(=O)C5=CC=CC=C5C(=N4)CC(=O)O

InChI

InChI=1S/C22H15N3O3S/c26-20(27)11-17-15-7-3-4-8-16(15)22(28)25(24-17)12-19-23-21-14-6-2-1-5-13(14)9-10-18(21)29-19/h1-10H,11-12H2,(H,26,27)