[2-[(4-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-[(4-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-oxo-2-(4-sec-butylanilino)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-(4-butan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(4-sec-butylanilino)ethyl] ester Formula: C22H24N2O3S MolecularWeight: 396.50256

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C22H24N2O3S/c1-3-15(2)16-8-10-17(11-9-16)23-20(25)14-27-22(26)13-12-21-24-18-6-4-5-7-19(18)28-21/h4-11,15H,3,12-14H2,1-2H3,(H,23,25)