2-but-3-enyl-2-[2-oxidanylidene-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanyl-ethyl]hex-5-enoic acid

Systemtic Name: 2-but-3-enyl-2-[2-oxidanylidene-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanyl-ethyl]hex-5-enoic acid Openeye Name: 2-but-3-enyl-2-[1-(4-isopropyl-1,3-benzothiazol-2-yl)-2-oxo-2-sulfanyl-ethyl]hex-5-enoic acid CAS Name: 2-but-3-enyl-2-[2-mercapto-2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)ethyl]-5-hexenoic acid IUPAC Name: 2-but-3-enyl-2-[2-oxo-1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-2-sulfanylethyl]hex-5-enoic acid Traditional Name: 2-but-3-enyl-2-[1-(4-isopropyl-1,3-benzothiazol-2-yl)-2-keto-2-mercapto-ethyl]hex-5-enoic acid Formula: C22H27NO3S2 MolecularWeight: 417.58468

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C2C(=CC=C1)SC(=N2)C(C(=O)S)C(CCC=C)(CCC=C)C(=O)O

Isomeric SMILES

CC(C)C1=C2C(=CC=C1)SC(=N2)C(C(=O)S)C(CCC=C)(CCC=C)C(=O)O

InChI

InChI=1S/C22H27NO3S2/c1-5-7-12-22(21(25)26,13-8-6-2)17(20(24)27)19-23-18-15(14(3)4)10-9-11-16(18)28-19/h5-6,9-11,14,17H,1-2,7-8,12-13H2,3-4H3,(H,24,27)(H,25,26)