3-(7-imidazol-1-ylheptanoyl)-2-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2-thiazinane-4-carboxylic acid

Systemtic Name: 3-(7-imidazol-1-ylheptanoyl)-2-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2-thiazinane-4-carboxylic acid Openeye Name: 2-[(4-allyloxyphenyl)sulfanylmethyl]-3-(7-imidazol-1-ylheptanoyl)thiazinane-4-carboxylic acid CAS Name: 3-[7-(1-imidazolyl)-1-oxoheptyl]-2-[[(4-prop-2-enoxyphenyl)thio]methyl]-4-thiazinanecarboxylic acid IUPAC Name: 3-(7-imidazol-1-ylheptanoyl)-2-[(4-prop-2-enoxyphenyl)sulfanylmethyl]thiazinane-4-carboxylic acid Traditional Name: 2-[[(4-allyloxyphenyl)thio]methyl]-3-(7-imidazol-1-ylheptanoyl)thiazinane-4-carboxylic acid Formula: C25H33N3O4S2 MolecularWeight: 503.67722

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC1=CC=C(C=C1)SCN2C(C(CCS2)C(=O)O)C(=O)CCCCCCN3C=CN=C3

Isomeric SMILES

C=CCOC1=CC=C(C=C1)SCN2C(C(CCS2)C(=O)O)C(=O)CCCCCCN3C=CN=C3

InChI

InChI=1S/C25H33N3O4S2/c1-2-16-32-20-8-10-21(11-9-20)33-19-28-24(22(25(30)31)12-17-34-28)23(29)7-5-3-4-6-14-27-15-13-26-18-27/h2,8-11,13,15,18,22,24H,1,3-7,12,14,16-17,19H2,(H,30,31)