sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate

Systemtic Name: sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate Openeye Name: sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate CAS Name: sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate IUPAC Name: sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoate Traditional Name: sodium 4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]valerate Formula: C33H27N2NaO4S2 MolecularWeight: 602.69825

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)[O-])(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2)C4=CC=C(C=C4)OCC5=NC6=CC=CC=C6S5.[Na+]

Isomeric SMILES

CC(CCC(=O)[O-])(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2)C4=CC=C(C=C4)OCC5=NC6=CC=CC=C6S5.[Na+]

InChI

InChI=1S/C33H28N2O4S2.Na/c1-33(19-18-32(36)37,22-10-14-24(15-11-22)38-20-30-34-26-6-2-4-8-28(26)40-30)23-12-16-25(17-13-23)39-21-31-35-27-7-3-5-9-29(27)41-31;/h2-17H,18-21H2,1H3,(H,36,37);/q;+1/p-1