(phenylmethyl) 2-(1,3-benzothiazol-2-ylsulfanyl)ethanoate hydrate

Systemtic Name: (phenylmethyl) 2-(1,3-benzothiazol-2-ylsulfanyl)ethanoate hydrate Openeye Name: benzyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate hydrate CAS Name: 2-(1,3-benzothiazol-2-ylthio)acetic acid (phenylmethyl) ester hydrate IUPAC Name: benzyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate hydrate Traditional Name: 2-(1,3-benzothiazol-2-ylthio)acetic acid benzyl ester hydrate Formula: C16H15NO3S2 MolecularWeight: 333.4252

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CSC2=NC3=CC=CC=C3S2.O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CSC2=NC3=CC=CC=C3S2.O

InChI

InChI=1S/C16H13NO2S2.H2O/c18-15(19-10-12-6-2-1-3-7-12)11-20-16-17-13-8-4-5-9-14(13)21-16;/h1-9H,10-11H2;1H2