2-[2-[(3-phenoxyphenyl)methylsulfanyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propanedioate

Systemtic Name: 2-[2-[(3-phenoxyphenyl)methylsulfanyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propanedioate Openeye Name: 2-[2-[(3-phenoxyphenyl)methylsulfanyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propanedioate CAS Name: 2-[2-[(3-phenoxyphenyl)methylthio]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propanedioate IUPAC Name: 2-[2-[(3-phenoxyphenyl)methylsulfanyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]propanedioate Traditional Name: 2-[2-[(3-phenoxybenzyl)thio]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]malonate Formula: C23H19NO5S2-2 MolecularWeight: 453.53066

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C2=C(C1)N=C(S2)SCC3=CC(=CC=C3)OC4=CC=CC=C4)C(C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CC(C2=C(C1)N=C(S2)SCC3=CC(=CC=C3)OC4=CC=CC=C4)C(C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C23H21NO5S2/c25-21(26)19(22(27)28)17-10-5-11-18-20(17)31-23(24-18)30-13-14-6-4-9-16(12-14)29-15-7-2-1-3-8-15/h1-4,6-9,12,17,19H,5,10-11,13H2,(H,25,26)(H,27,28)/p-2