ethyl 2-[4-oxidanylidene-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoate

Systemtic Name: ethyl 2-[4-oxidanylidene-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]ethanoate Openeye Name: ethyl 2-[4-oxo-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate CAS Name: 2-[4-oxo-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]-1-phthalazinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-oxo-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate Traditional Name: 2-[4-keto-3-[[5-(sulfinylmethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid ethyl ester Formula: C21H17N3O4S2 MolecularWeight: 439.50738

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)CC3=NC4=C(S3)C=CC(=C4)C=S=O

Isomeric SMILES

CCOC(=O)CC1=NN(C(=O)C2=CC=CC=C21)CC3=NC4=C(S3)C=CC(=C4)C=S=O

InChI

InChI=1S/C21H17N3O4S2/c1-2-28-20(25)10-16-14-5-3-4-6-15(14)21(26)24(23-16)11-19-22-17-9-13(12-29-27)7-8-18(17)30-19/h3-9,12H,2,10-11H2,1H3