2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxidanylidene-7-propan-2-yl-phthalazin-1-yl]ethanoic acid

Systemtic Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxidanylidene-7-propan-2-yl-phthalazin-1-yl]ethanoic acid Openeye Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-7-isopropyl-4-oxo-phthalazin-1-yl]acetic acid CAS Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxo-7-propan-2-yl-1-phthalazinyl]acetic acid IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-4-oxo-7-propan-2-ylphthalazin-1-yl]acetic acid Traditional Name: 2-[3-(1,3-benzothiazol-2-ylmethyl)-7-isopropyl-4-keto-phthalazin-1-yl]acetic acid Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)C(=O)N(N=C2CC(=O)O)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)C(=O)N(N=C2CC(=O)O)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H19N3O3S/c1-12(2)13-7-8-14-15(9-13)17(10-20(25)26)23-24(21(14)27)11-19-22-16-5-3-4-6-18(16)28-19/h3-9,12H,10-11H2,1-2H3,(H,25,26)