[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-[(4-methylthiazol-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4-methyl-2-thiazolyl)thio]methyl]benzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4-methylthiazol-2-yl)thio]methyl]benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SCC2=CC=CC=C2C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CSC(=N1)SCC2=CC=CC=C2C(=O)OC(C)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N2O3S2/c1-15-13-27-21(22-15)28-14-17-9-5-6-10-18(17)20(25)26-16(2)19(24)23-11-7-3-4-8-12-23/h5-6,9-10,13,16H,3-4,7-8,11-12,14H2,1-2H3