S-[2-[[1-[(3,5-dimethoxyphenyl)methyl]aziridin-2-yl]carbonylamino]ethyl] benzenecarbothioate

Systemtic Name: S-[2-[[1-[(3,5-dimethoxyphenyl)methyl]aziridin-2-yl]carbonylamino]ethyl] benzenecarbothioate Openeye Name: S-[2-[[1-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carbonyl]amino]ethyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[2-[[[1-[(3,5-dimethoxyphenyl)methyl]-2-aziridinyl]-oxomethyl]amino]ethyl] ester IUPAC Name: S-[2-[[1-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carbonyl]amino]ethyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[2-[[1-(3,5-dimethoxybenzyl)ethylenimine-2-carbonyl]amino]ethyl] ester Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)CN2CC2C(=O)NCCSC(=O)C3=CC=CC=C3)OC

Isomeric SMILES

COC1=CC(=CC(=C1)CN2CC2C(=O)NCCSC(=O)C3=CC=CC=C3)OC

InChI

InChI=1S/C21H24N2O4S/c1-26-17-10-15(11-18(12-17)27-2)13-23-14-19(23)20(24)22-8-9-28-21(25)16-6-4-3-5-7-16/h3-7,10-12,19H,8-9,13-14H2,1-2H3,(H,22,24)