[4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] ester Formula: C21H21NO3S4 MolecularWeight: 463.65634

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)CCCSC3=NC4=CC=CC=C4S3

Isomeric SMILES

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)CCCSC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H21NO3S4/c1-24-17-13-14(20-26-11-12-27-20)8-9-16(17)25-19(23)7-4-10-28-21-22-15-5-2-3-6-18(15)29-21/h2-3,5-6,8-9,13,20H,4,7,10-12H2,1H3